Molecule SMILES: CC(O)C1C2CC1C2O
Rotational constants A, B, C (GHz): 2.78305, 1.08664, 1.04326
Dipole moment mu (Debye): 2.4093
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1288.2895
Zero-point vibrational energy (Hartree): 0.181901
Internal energy at 0 K (Hartree): -424.166802
Internal energy at 298.15 K (Hartree): -424.157694
Enthalpy at 298.15 K (Hartree): -424.15675
Free energy at 298.15 K (Hartree): -424.200588
Heat capacity at 298.15 K (cal/mol K): 35.303
Atomization energy at 0 K (kcal/mol): -1949.6478726761
Atomization energy at 298.15 K (kcal/mol): -1962.596520891
Atomization enthalpy at 298.15 K (kcal/mol): -1974.451420919
Atomization free energy at 298.15 K (kcal/mol): -1807.967008129