Molecule SMILES: OC1CC1C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.25596, 0.85587, 0.77164
Dipole moment mu (Debye): 4.2484
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1463.5083
Zero-point vibrational energy (Hartree): 0.157541
Internal energy at 0 K (Hartree): -423.012837
Internal energy at 298.15 K (Hartree): -423.003929
Enthalpy at 298.15 K (Hartree): -423.002985
Free energy at 298.15 K (Hartree): -423.047337
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1853.3760694051
Atomization energy at 298.15 K (kcal/mol): -1864.6731139321
Atomization enthalpy at 298.15 K (kcal/mol): -1875.34202195
Atomization free energy at 298.15 K (kcal/mol): -1725.5142080561