Molecule SMILES: CC(=O)CC1CC2CC12
Rotational constants A, B, C (GHz): 4.01945, 0.91015, 0.8273
Dipole moment mu (Debye): 2.3504
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1459.8944
Zero-point vibrational energy (Hartree): 0.18115
Internal energy at 0 K (Hartree): -387.084465
Internal energy at 298.15 K (Hartree): -387.07516
Enthalpy at 298.15 K (Hartree): -387.074215
Free energy at 298.15 K (Hartree): -387.119977
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -2034.6565169061
Atomization energy at 298.15 K (kcal/mol): -2047.482173357
Atomization enthalpy at 298.15 K (kcal/mol): -2059.336445876
Atomization free energy at 298.15 K (kcal/mol): -1894.314756565