Molecule SMILES: c1cnoc(=O)c1C=O
Rotational constants A, B, C (GHz): 2.89217, 1.52232, 0.99735
Dipole moment mu (Debye): 3.1805
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.1275
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1060.4828
Zero-point vibrational energy (Hartree): 0.076935
Internal energy at 0 K (Hartree): -472.6328
Internal energy at 298.15 K (Hartree): -472.625594
Enthalpy at 298.15 K (Hartree): -472.62465
Free energy at 298.15 K (Hartree): -472.664994
Heat capacity at 298.15 K (cal/mol K): 25.774
Atomization energy at 0 K (kcal/mol): -1330.647267207
Atomization energy at 298.15 K (kcal/mol): -1336.791207826
Atomization enthalpy at 298.15 K (kcal/mol): -1343.309143809
Atomization free energy at 298.15 K (kcal/mol): -1247.5726057151