Molecule SMILES: CC1CC1C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.61325, 1.1846, 1.0594
Dipole moment mu (Debye): 2.9036
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1260.538
Zero-point vibrational energy (Hartree): 0.181176
Internal energy at 0 K (Hartree): -387.07655
Internal energy at 298.15 K (Hartree): -387.067197
Enthalpy at 298.15 K (Hartree): -387.066253
Free energy at 298.15 K (Hartree): -387.111219
Heat capacity at 298.15 K (cal/mol K): 35.258
Atomization energy at 0 K (kcal/mol): -2029.6897831711
Atomization energy at 298.15 K (kcal/mol): -2042.4853191901
Atomization enthalpy at 298.15 K (kcal/mol): -2054.340219218
Atomization free energy at 298.15 K (kcal/mol): -1888.8190327431