Molecule SMILES: C1CC2(O1)C1CC2O1
Rotational constants A, B, C (GHz): 4.80142, 1.88139, 1.61635
Dipole moment mu (Debye): 3.4295
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 814.2327
Zero-point vibrational energy (Hartree): 0.130681
Internal energy at 0 K (Hartree): -383.643221
Internal energy at 298.15 K (Hartree): -383.636785
Enthalpy at 298.15 K (Hartree): -383.635841
Free energy at 298.15 K (Hartree): -383.673914
Heat capacity at 298.15 K (cal/mol K): 25.079
Atomization energy at 0 K (kcal/mol): -1525.629373723
Atomization energy at 298.15 K (kcal/mol): -1535.811334757
Atomization enthalpy at 298.15 K (kcal/mol): -1544.7018822691
Atomization free energy at 298.15 K (kcal/mol): -1417.876665788