Molecule SMILES: CC1=C([O-])ON=C1C[NH3+]
Rotational constants A, B, C (GHz): 3.04123, 1.2343, 0.89231
Dipole moment mu (Debye): 6.5035
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1262.6905
Zero-point vibrational energy (Hartree): 0.135954
Internal energy at 0 K (Hartree): -455.146697
Internal energy at 298.15 K (Hartree): -455.137536
Enthalpy at 298.15 K (Hartree): -455.136592
Free energy at 298.15 K (Hartree): -455.181644
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1640.1660814571
Atomization energy at 298.15 K (kcal/mol): -1649.526005701
Atomization enthalpy at 298.15 K (kcal/mol): -1659.008921709
Atomization free energy at 298.15 K (kcal/mol): -1525.3394645651