Molecule SMILES: CC1CC(C)C(C1)C=O
Rotational constants A, B, C (GHz): 2.55732, 1.10336, 0.826
Dipole moment mu (Debye): 2.94
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1455.3278
Zero-point vibrational energy (Hartree): 0.205107
Internal energy at 0 K (Hartree): -388.329511
Internal energy at 298.15 K (Hartree): -388.319623
Enthalpy at 298.15 K (Hartree): -388.318679
Free energy at 298.15 K (Hartree): -388.365056
Heat capacity at 298.15 K (cal/mol K): 36.61
Atomization energy at 0 K (kcal/mol): -2188.0824674061
Atomization energy at 298.15 K (kcal/mol): -2202.3193915981
Atomization enthalpy at 298.15 K (kcal/mol): -2215.360283636
Atomization free energy at 298.15 K (kcal/mol): -2034.3904530901