Molecule SMILES: CC1(CCC11CC1)C=O
Rotational constants A, B, C (GHz): 2.23873, 1.4453, 1.27811
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1139.1692
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -387.08088
Internal energy at 298.15 K (Hartree): -387.071571
Enthalpy at 298.15 K (Hartree): -387.070627
Free energy at 298.15 K (Hartree): -387.115139
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -2032.406897141
Atomization energy at 298.15 K (kcal/mol): -2045.2300435561
Atomization enthalpy at 298.15 K (kcal/mol): -2057.084943584
Atomization free energy at 298.15 K (kcal/mol): -1891.2788680231