Molecule SMILES: COC12C(O)C1CC2C
Rotational constants A, B, C (GHz): 2.04043, 1.48459, 1.31721
Dipole moment mu (Debye): 0.9434
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1147.5766
Zero-point vibrational energy (Hartree): 0.180703
Internal energy at 0 K (Hartree): -424.181635
Internal energy at 298.15 K (Hartree): -424.171957
Enthalpy at 298.15 K (Hartree): -424.171013
Free energy at 298.15 K (Hartree): -424.215788
Heat capacity at 298.15 K (cal/mol K): 36.224
Atomization energy at 0 K (kcal/mol): -1958.9557136731
Atomization energy at 298.15 K (kcal/mol): -1971.5466817581
Atomization enthalpy at 298.15 K (kcal/mol): -1983.401581786
Atomization free energy at 298.15 K (kcal/mol): -1817.505144929