Molecule SMILES: C1CC(C1)C2CC(=O)C2
Rotational constants A, B, C (GHz): 5.1835, 0.80445, 0.72817
Dipole moment mu (Debye): 2.9582
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1559.4133
Zero-point vibrational energy (Hartree): 0.18216
Internal energy at 0 K (Hartree): -387.091142
Internal energy at 298.15 K (Hartree): -387.082401
Enthalpy at 298.15 K (Hartree): -387.081457
Free energy at 298.15 K (Hartree): -387.125599
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -2038.846394499
Atomization energy at 298.15 K (kcal/mol): -2052.025966026
Atomization enthalpy at 298.15 K (kcal/mol): -2063.880866054
Atomization free energy at 298.15 K (kcal/mol): -1897.842612163