Molecule SMILES: CC1CC(C)C1C=O
Rotational constants A, B, C (GHz): 2.16374, 2.08404, 1.20758
Dipole moment mu (Debye): 2.9884
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1059.1041
Zero-point vibrational energy (Hartree): 0.175821
Internal energy at 0 K (Hartree): -349.010252
Internal energy at 298.15 K (Hartree): -349.001415
Enthalpy at 298.15 K (Hartree): -349.000471
Free energy at 298.15 K (Hartree): -349.04376
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1891.935242437
Atomization energy at 298.15 K (kcal/mol): -1904.1653928471
Atomization enthalpy at 298.15 K (kcal/mol): -1915.427924379
Atomization free energy at 298.15 K (kcal/mol): -1759.4630724651