Molecule SMILES: [NH3+]CC1=NOC=C1[O-]
Rotational constants A, B, C (GHz): 3.66582, 1.90929, 1.30515
Dipole moment mu (Debye): 3.7135
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 881.6396
Zero-point vibrational energy (Hartree): 0.109241
Internal energy at 0 K (Hartree): -415.84184
Internal energy at 298.15 K (Hartree): -415.834982
Enthalpy at 298.15 K (Hartree): -415.834037
Free energy at 298.15 K (Hartree): -415.872925
Heat capacity at 298.15 K (cal/mol K): 25.904
Atomization energy at 0 K (kcal/mol): -1353.056241106
Atomization energy at 298.15 K (kcal/mol): -1361.1950328361
Atomization enthalpy at 298.15 K (kcal/mol): -1368.8989608291
Atomization free energy at 298.15 K (kcal/mol): -1258.3042646331