Molecule SMILES: CCC1(CC=CC1)C=O
Rotational constants A, B, C (GHz): 2.1993, 1.43778, 1.13417
Dipole moment mu (Debye): 2.4814
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1198.7379
Zero-point vibrational energy (Hartree): 0.181736
Internal energy at 0 K (Hartree): -387.116682
Internal energy at 298.15 K (Hartree): -387.107425
Enthalpy at 298.15 K (Hartree): -387.106481
Free energy at 298.15 K (Hartree): -387.151267
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -2054.8729743591
Atomization energy at 298.15 K (kcal/mol): -2067.7287512421
Atomization enthalpy at 298.15 K (kcal/mol): -2079.58365127
Atomization free energy at 298.15 K (kcal/mol): -1913.9495131751