Molecule SMILES: CC([NH3+])C1=NOC([O-])=N1
Rotational constants A, B, C (GHz): 3.95781, 1.10675, 0.90679
Dipole moment mu (Debye): 13.0246
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1241.2342
Zero-point vibrational energy (Hartree): 0.123497
Internal energy at 0 K (Hartree): -471.177944
Internal energy at 298.15 K (Hartree): -471.169698
Enthalpy at 298.15 K (Hartree): -471.168754
Free energy at 298.15 K (Hartree): -471.211258
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1511.1696838361
Atomization energy at 298.15 K (kcal/mol): -1520.214598562
Atomization enthalpy at 298.15 K (kcal/mol): -1529.1045185651
Atomization free energy at 298.15 K (kcal/mol): -1401.6957187141