Molecule SMILES: CC1(O)C2CC1C1OC21
Rotational constants A, B, C (GHz): 2.82655, 1.87797, 1.47518
Dipole moment mu (Debye): 2.9062
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 942.9024
Zero-point vibrational energy (Hartree): 0.160367
Internal energy at 0 K (Hartree): -422.977726
Internal energy at 298.15 K (Hartree): -422.97054
Enthalpy at 298.15 K (Hartree): -422.969596
Free energy at 298.15 K (Hartree): -423.008815
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1831.3436009061
Atomization energy at 298.15 K (kcal/mol): -1843.7212159311
Atomization enthalpy at 298.15 K (kcal/mol): -1854.390123949
Atomization free energy at 298.15 K (kcal/mol): -1701.3413063581