Molecule SMILES: CC1=NOC([O-])=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.38462, 1.56566, 0.97166
Dipole moment mu (Debye): 6.0517
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1182.1695
Zero-point vibrational energy (Hartree): 0.136887
Internal energy at 0 K (Hartree): -455.149434
Internal energy at 298.15 K (Hartree): -455.140924
Enthalpy at 298.15 K (Hartree): -455.13998
Free energy at 298.15 K (Hartree): -455.182597
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1641.88357359
Atomization energy at 298.15 K (kcal/mol): -1651.652006193
Atomization enthalpy at 298.15 K (kcal/mol): -1661.134922201
Atomization free energy at 298.15 K (kcal/mol): -1525.937480642