Molecule SMILES: CC1COCC=C1C=O
Rotational constants A, B, C (GHz): 2.74136, 1.34131, 0.9637
Dipole moment mu (Debye): 2.5991
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1219.3922
Zero-point vibrational energy (Hartree): 0.159427
Internal energy at 0 K (Hartree): -423.049676
Internal energy at 298.15 K (Hartree): -423.041158
Enthalpy at 298.15 K (Hartree): -423.040214
Free energy at 298.15 K (Hartree): -423.082846
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1876.492873456
Atomization energy at 298.15 K (kcal/mol): -1888.034646493
Atomization enthalpy at 298.15 K (kcal/mol): -1898.703554511
Atomization free energy at 298.15 K (kcal/mol): -1747.796425137