Molecule SMILES: CC(O)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.57754, 1.63738, 1.38727
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1063.478
Zero-point vibrational energy (Hartree): 0.197897
Internal energy at 0 K (Hartree): -350.200165
Internal energy at 298.15 K (Hartree): -350.190187
Enthalpy at 298.15 K (Hartree): -350.189243
Free energy at 298.15 K (Hartree): -350.234365
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -2010.7647392401
Atomization energy at 298.15 K (kcal/mol): -2024.056007369
Atomization enthalpy at 298.15 K (kcal/mol): -2036.504530911
Atomization free energy at 298.15 K (kcal/mol): -1865.355843724