Molecule SMILES: CC(=O)C1C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.63891, 1.44387, 1.15949
Dipole moment mu (Debye): 2.6659
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1122.779
Zero-point vibrational energy (Hartree): 0.157665
Internal energy at 0 K (Hartree): -422.996554
Internal energy at 298.15 K (Hartree): -422.987724
Enthalpy at 298.15 K (Hartree): -422.986779
Free energy at 298.15 K (Hartree): -423.030377
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1843.1583403581
Atomization energy at 298.15 K (kcal/mol): -1854.5043305871
Atomization enthalpy at 298.15 K (kcal/mol): -1865.172611096
Atomization free energy at 298.15 K (kcal/mol): -1714.871655416