Molecule SMILES: OC1CC2(CC2)C1C=O
Rotational constants A, B, C (GHz): 2.68682, 1.40594, 1.10133
Dipole moment mu (Debye): 3.1188
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1142.255
Zero-point vibrational energy (Hartree): 0.158368
Internal energy at 0 K (Hartree): -423.007215
Internal energy at 298.15 K (Hartree): -422.998674
Enthalpy at 298.15 K (Hartree): -422.99773
Free energy at 298.15 K (Hartree): -423.040408
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1849.848213807
Atomization energy at 298.15 K (kcal/mol): -1861.3755541371
Atomization enthalpy at 298.15 K (kcal/mol): -1872.044462155
Atomization free energy at 298.15 K (kcal/mol): -1721.166198195