Molecule SMILES: CC([NH3+])C1=C([O-])N=NO1
Rotational constants A, B, C (GHz): 1.93861, 1.23199, 0.75979
Dipole moment mu (Debye): 3.5986
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.1104
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1451.535
Zero-point vibrational energy (Hartree): 0.118452
Internal energy at 0 K (Hartree): -471.171898
Internal energy at 298.15 K (Hartree): -471.160927
Enthalpy at 298.15 K (Hartree): -471.159983
Free energy at 298.15 K (Hartree): -471.208981
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -1507.3757644221
Atomization energy at 298.15 K (kcal/mol): -1514.7107171231
Atomization enthalpy at 298.15 K (kcal/mol): -1523.6006371261
Atomization free energy at 298.15 K (kcal/mol): -1400.2668807211