Molecule SMILES: CC(=O)C1C2CC1C2O
Rotational constants A, B, C (GHz): 3.12247, 1.18968, 1.02794
Dipole moment mu (Debye): 2.1698
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1215.9477
Zero-point vibrational energy (Hartree): 0.158072
Internal energy at 0 K (Hartree): -422.988963
Internal energy at 298.15 K (Hartree): -422.980205
Enthalpy at 298.15 K (Hartree): -422.979261
Free energy at 298.15 K (Hartree): -423.022937
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1838.3949195391
Atomization energy at 298.15 K (kcal/mol): -1849.7860904161
Atomization enthalpy at 298.15 K (kcal/mol): -1860.454998434
Atomization free energy at 298.15 K (kcal/mol): -1710.202988456