Molecule SMILES: CC(CC1CCC1)C=O
Rotational constants A, B, C (GHz): 3.84595, 0.74783, 0.65883
Dipole moment mu (Debye): 2.8413
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1733.4625
Zero-point vibrational energy (Hartree): 0.204245
Internal energy at 0 K (Hartree): -388.294929
Internal energy at 298.15 K (Hartree): -388.28473
Enthalpy at 298.15 K (Hartree): -388.283786
Free energy at 298.15 K (Hartree): -388.331532
Heat capacity at 298.15 K (cal/mol K): 36.736
Atomization energy at 0 K (kcal/mol): -2166.3819511681
Atomization energy at 298.15 K (kcal/mol): -2180.4237200611
Atomization enthalpy at 298.15 K (kcal/mol): -2193.464612099
Atomization free energy at 298.15 K (kcal/mol): -2013.3538413741