Molecule SMILES: C1CCC2(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 3.86609, 1.03621, 1.00629
Dipole moment mu (Debye): 3.0283
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1273.9236
Zero-point vibrational energy (Hartree): 0.182974
Internal energy at 0 K (Hartree): -387.119321
Internal energy at 298.15 K (Hartree): -387.110766
Enthalpy at 298.15 K (Hartree): -387.109822
Free energy at 298.15 K (Hartree): -387.154144
Heat capacity at 298.15 K (cal/mol K): 32.643
Atomization energy at 0 K (kcal/mol): -2056.5289706101
Atomization energy at 298.15 K (kcal/mol): -2069.825258811
Atomization enthalpy at 298.15 K (kcal/mol): -2081.680158839
Atomization free energy at 298.15 K (kcal/mol): -1915.754856568