Molecule SMILES: Cc1cnoc1C=O
Rotational constants A, B, C (GHz): 3.33033, 1.95627, 1.24186
Dipole moment mu (Debye): 5.1307
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 905.7458
Zero-point vibrational energy (Hartree): 0.094884
Internal energy at 0 K (Hartree): -398.60535
Internal energy at 298.15 K (Hartree): -398.598122
Enthalpy at 298.15 K (Hartree): -398.597177
Free energy at 298.15 K (Hartree): -398.637413
Heat capacity at 298.15 K (cal/mol K): 25.019
Atomization energy at 0 K (kcal/mol): -1353.603428954
Atomization energy at 298.15 K (kcal/mol): -1360.622117119
Atomization enthalpy at 298.15 K (kcal/mol): -1367.733049107
Atomization free energy at 298.15 K (kcal/mol): -1266.458744088