Molecule SMILES: CC1CC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.49492, 1.59771, 1.19178
Dipole moment mu (Debye): 3.1278
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1114.4915
Zero-point vibrational energy (Hartree): 0.184514
Internal energy at 0 K (Hartree): -387.117605
Internal energy at 298.15 K (Hartree): -387.109637
Enthalpy at 298.15 K (Hartree): -387.108692
Free energy at 298.15 K (Hartree): -387.149918
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -2055.4521651661
Atomization energy at 298.15 K (kcal/mol): -2069.1168011501
Atomization enthalpy at 298.15 K (kcal/mol): -2080.971073669
Atomization free energy at 298.15 K (kcal/mol): -1913.1030035341