Molecule SMILES: CC(C=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.66309, 1.60478, 1.35527
Dipole moment mu (Debye): 2.6823
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1036.3628
Zero-point vibrational energy (Hartree): 0.174541
Internal energy at 0 K (Hartree): -349.007313
Internal energy at 298.15 K (Hartree): -348.998011
Enthalpy at 298.15 K (Hartree): -348.997066
Free energy at 298.15 K (Hartree): -349.041592
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1890.090993486
Atomization energy at 298.15 K (kcal/mol): -1902.0293522111
Atomization enthalpy at 298.15 K (kcal/mol): -1913.291256234
Atomization free energy at 298.15 K (kcal/mol): -1758.102632953