Molecule SMILES: O=CC1=CC2NC1C2=O
Rotational constants A, B, C (GHz): 3.07559, 1.34394, 1.19275
Dipole moment mu (Debye): 3.9534
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1035.7415
Zero-point vibrational energy (Hartree): 0.101229
Internal energy at 0 K (Hartree): -436.663587
Internal energy at 298.15 K (Hartree): -436.656462
Enthalpy at 298.15 K (Hartree): -436.655518
Free energy at 298.15 K (Hartree): -436.695572
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1486.2996196391
Atomization energy at 298.15 K (kcal/mol): -1494.272121484
Atomization enthalpy at 298.15 K (kcal/mol): -1501.976049477
Atomization free energy at 298.15 K (kcal/mol): -1389.978870666