Molecule SMILES: OC1C=CC2NC12C=O
Rotational constants A, B, C (GHz): 2.79349, 1.53214, 1.20824
Dipole moment mu (Debye): 2.3795
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1026.6225
Zero-point vibrational energy (Hartree): 0.124814
Internal energy at 0 K (Hartree): -437.870824
Internal energy at 298.15 K (Hartree): -437.863158
Enthalpy at 298.15 K (Hartree): -437.862214
Free energy at 298.15 K (Hartree): -437.902956
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1616.0000823581
Atomization energy at 298.15 K (kcal/mol): -1625.410207322
Atomization enthalpy at 298.15 K (kcal/mol): -1634.300127325
Atomization free energy at 298.15 K (kcal/mol): -1506.4006154361