Molecule SMILES: OC1(CC1)C1COC1=O
Rotational constants A, B, C (GHz): 2.72605, 1.44379, 1.11333
Dipole moment mu (Debye): 3.565
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1093.9447
Zero-point vibrational energy (Hartree): 0.13457
Internal energy at 0 K (Hartree): -458.965066
Internal energy at 298.15 K (Hartree): -458.956431
Enthalpy at 298.15 K (Hartree): -458.955487
Free energy at 298.15 K (Hartree): -458.998876
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1687.0661041171
Atomization energy at 298.15 K (kcal/mol): -1696.7567256041
Atomization enthalpy at 298.15 K (kcal/mol): -1706.2396416121
Atomization free energy at 298.15 K (kcal/mol): -1571.8861996581