Molecule SMILES: CC([NH3+])C1=NOC([O-])=C1
Rotational constants A, B, C (GHz): 3.77937, 1.04668, 0.85762
Dipole moment mu (Debye): 6.8499
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1316.0884
Zero-point vibrational energy (Hartree): 0.136496
Internal energy at 0 K (Hartree): -455.144633
Internal energy at 298.15 K (Hartree): -455.136099
Enthalpy at 298.15 K (Hartree): -455.135155
Free energy at 298.15 K (Hartree): -455.178003
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -1638.870902881
Atomization energy at 298.15 K (kcal/mol): -1648.6242752681
Atomization enthalpy at 298.15 K (kcal/mol): -1658.1071912761
Atomization free energy at 298.15 K (kcal/mol): -1523.0547042961