Molecule SMILES: CC1CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.40289, 1.59131, 1.15972
Dipole moment mu (Debye): 2.2125
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1031.2008
Zero-point vibrational energy (Hartree): 0.153179
Internal energy at 0 K (Hartree): -384.977578
Internal energy at 298.15 K (Hartree): -384.96937
Enthalpy at 298.15 K (Hartree): -384.968425
Free energy at 298.15 K (Hartree): -385.010195
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1735.0987805221
Atomization energy at 298.15 K (kcal/mol): -1745.9459010961
Atomization enthalpy at 298.15 K (kcal/mol): -1756.021813109
Atomization free energy at 298.15 K (kcal/mol): -1615.1824381311