Molecule SMILES: CC1CC2C(O)C2(O)C1
Rotational constants A, B, C (GHz): 2.36548, 1.38344, 1.16206
Dipole moment mu (Debye): 1.213
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1180.0328
Zero-point vibrational energy (Hartree): 0.182308
Internal energy at 0 K (Hartree): -424.219682
Internal energy at 298.15 K (Hartree): -424.210631
Enthalpy at 298.15 K (Hartree): -424.209686
Free energy at 298.15 K (Hartree): -424.252983
Heat capacity at 298.15 K (cal/mol K): 35.622
Atomization energy at 0 K (kcal/mol): -1982.830548596
Atomization energy at 298.15 K (kcal/mol): -1995.814964824
Atomization enthalpy at 298.15 K (kcal/mol): -2007.669237343
Atomization free energy at 298.15 K (kcal/mol): -1840.845342184