Molecule SMILES: CC([NH3+])C1=C([O-])ON=C1
Rotational constants A, B, C (GHz): 2.6718, 1.46905, 0.97932
Dipole moment mu (Debye): 6.1247
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1167.3032
Zero-point vibrational energy (Hartree): 0.13709
Internal energy at 0 K (Hartree): -455.143949
Internal energy at 298.15 K (Hartree): -455.135777
Enthalpy at 298.15 K (Hartree): -455.134832
Free energy at 298.15 K (Hartree): -455.176807
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1638.4416867251
Atomization energy at 298.15 K (kcal/mol): -1648.4222173701
Atomization enthalpy at 298.15 K (kcal/mol): -1657.9045058691
Atomization free energy at 298.15 K (kcal/mol): -1522.3042035321