Molecule SMILES: CCC1CC(C1)C(C)=O
Rotational constants A, B, C (GHz): 4.00937, 0.81369, 0.75598
Dipole moment mu (Debye): 2.4968
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1629.6197
Zero-point vibrational energy (Hartree): 0.203987
Internal energy at 0 K (Hartree): -388.312525
Internal energy at 298.15 K (Hartree): -388.302196
Enthalpy at 298.15 K (Hartree): -388.301252
Free energy at 298.15 K (Hartree): -388.348731
Heat capacity at 298.15 K (cal/mol K): 37.438
Atomization energy at 0 K (kcal/mol): -2177.4235995321
Atomization energy at 298.15 K (kcal/mol): -2191.3837922551
Atomization enthalpy at 298.15 K (kcal/mol): -2204.424684293
Atomization free energy at 298.15 K (kcal/mol): -2024.1463686651