Molecule SMILES: Cc1cnoc1NC=O
Rotational constants A, B, C (GHz): 3.06389, 1.30416, 0.92493
Dipole moment mu (Debye): 6.2443
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1198.1483
Zero-point vibrational energy (Hartree): 0.112219
Internal energy at 0 K (Hartree): -453.962697
Internal energy at 298.15 K (Hartree): -453.954166
Enthalpy at 298.15 K (Hartree): -453.953222
Free energy at 298.15 K (Hartree): -453.997901
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1525.047045371
Atomization energy at 298.15 K (kcal/mol): -1533.025194797
Atomization enthalpy at 298.15 K (kcal/mol): -1541.322118795
Atomization free energy at 298.15 K (kcal/mol): -1423.752660064