Molecule SMILES: CC(O)C1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.34939, 1.24782, 1.09663
Dipole moment mu (Debye): 1.4778
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1272.1972
Zero-point vibrational energy (Hartree): 0.201649
Internal energy at 0 K (Hartree): -425.416363
Internal energy at 298.15 K (Hartree): -425.405169
Enthalpy at 298.15 K (Hartree): -425.404225
Free energy at 298.15 K (Hartree): -425.451843
Heat capacity at 298.15 K (cal/mol K): 41.998
Atomization energy at 0 K (kcal/mol): -2105.9070263111
Atomization energy at 298.15 K (kcal/mol): -2119.32379624
Atomization enthalpy at 298.15 K (kcal/mol): -2132.364688278
Atomization free energy at 298.15 K (kcal/mol): -1951.918200238