Molecule SMILES: COC12CC1(CO)CC2
Rotational constants A, B, C (GHz): 2.33454, 1.32142, 1.11001
Dipole moment mu (Debye): 2.3194
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1227.6968
Zero-point vibrational energy (Hartree): 0.181344
Internal energy at 0 K (Hartree): -424.182765
Internal energy at 298.15 K (Hartree): -424.173187
Enthalpy at 298.15 K (Hartree): -424.172243
Free energy at 298.15 K (Hartree): -424.217469
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1959.6647988431
Atomization energy at 298.15 K (kcal/mol): -1972.3185178281
Atomization enthalpy at 298.15 K (kcal/mol): -1984.173417856
Atomization free energy at 298.15 K (kcal/mol): -1818.559987558