Molecule SMILES: CC1(O)C2C1C1CC2O1
Rotational constants A, B, C (GHz): 3.60991, 1.48162, 1.33017
Dipole moment mu (Debye): 2.9187
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1018.2313
Zero-point vibrational energy (Hartree): 0.160329
Internal energy at 0 K (Hartree): -422.977918
Internal energy at 298.15 K (Hartree): -422.970706
Enthalpy at 298.15 K (Hartree): -422.969762
Free energy at 298.15 K (Hartree): -423.009012
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1831.4640826341
Atomization energy at 298.15 K (kcal/mol): -1843.8253824251
Atomization enthalpy at 298.15 K (kcal/mol): -1854.494290443
Atomization free energy at 298.15 K (kcal/mol): -1701.4649256311