Molecule SMILES: OC1C=CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.33209, 1.88114, 1.53194
Dipole moment mu (Debye): 2.8943
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 921.1094
Zero-point vibrational energy (Hartree): 0.125932
Internal energy at 0 K (Hartree): -437.868541
Internal energy at 298.15 K (Hartree): -437.861309
Enthalpy at 298.15 K (Hartree): -437.860364
Free energy at 298.15 K (Hartree): -437.900077
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1614.567479311
Atomization energy at 298.15 K (kcal/mol): -1624.249943181
Atomization enthalpy at 298.15 K (kcal/mol): -1633.139235675
Atomization free energy at 298.15 K (kcal/mol): -1504.5940170251