Molecule SMILES: O=CC1CCC(=O)C1
Rotational constants A, B, C (GHz): 5.16502, 1.20669, 1.02982
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1085.2912
Zero-point vibrational energy (Hartree): 0.129834
Internal energy at 0 K (Hartree): -383.785617
Internal energy at 298.15 K (Hartree): -383.778021
Enthalpy at 298.15 K (Hartree): -383.777077
Free energy at 298.15 K (Hartree): -383.818324
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1614.9841452871
Atomization energy at 298.15 K (kcal/mol): -1624.4381958811
Atomization enthalpy at 298.15 K (kcal/mol): -1633.328743393
Atomization free energy at 298.15 K (kcal/mol): -1508.495240478