Molecule SMILES: CC(O)C1C(C)CC1C
Rotational constants A, B, C (GHz): 2.00658, 1.38116, 1.00148
Dipole moment mu (Debye): 1.4747
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1342.79
Zero-point vibrational energy (Hartree): 0.227544
Internal energy at 0 K (Hartree): -389.48763
Internal energy at 298.15 K (Hartree): -389.476965
Enthalpy at 298.15 K (Hartree): -389.476021
Free energy at 298.15 K (Hartree): -389.522591
Heat capacity at 298.15 K (cal/mol K): 40.596
Atomization energy at 0 K (kcal/mol): -2286.9609430631
Atomization energy at 298.15 K (kcal/mol): -2302.48739825
Atomization enthalpy at 298.15 K (kcal/mol): -2316.714282298
Atomization free energy at 298.15 K (kcal/mol): -2119.531501719