Molecule SMILES: CC1CC(=O)C1O
Rotational constants A, B, C (GHz): 3.37617, 2.7709, 1.95842
Dipole moment mu (Debye): 2.1808
Isotropic polarizability alpha (Bohr^3): 57.04
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 700.6485
Zero-point vibrational energy (Hartree): 0.123459
Internal energy at 0 K (Hartree): -345.659998
Internal energy at 298.15 K (Hartree): -345.652546
Enthalpy at 298.15 K (Hartree): -345.651602
Free energy at 298.15 K (Hartree): -345.691388
Heat capacity at 298.15 K (cal/mol K): 26.758
Atomization energy at 0 K (kcal/mol): -1440.005143164
Atomization energy at 298.15 K (kcal/mol): -1448.660374801
Atomization enthalpy at 298.15 K (kcal/mol): -1456.958553817
Atomization free energy at 298.15 K (kcal/mol): -1341.8169274071