Molecule SMILES: OC12CC=CC3OC1C23
Rotational constants A, B, C (GHz): 2.7342, 1.9699, 1.41647
Dipole moment mu (Debye): 0.9739
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 924.3724
Zero-point vibrational energy (Hartree): 0.136899
Internal energy at 0 K (Hartree): -421.781635
Internal energy at 298.15 K (Hartree): -421.77465
Enthalpy at 298.15 K (Hartree): -421.773706
Free energy at 298.15 K (Hartree): -421.812582
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1708.6373535011
Atomization energy at 298.15 K (kcal/mol): -1719.3639923471
Atomization enthalpy at 298.15 K (kcal/mol): -1728.846908355
Atomization free energy at 298.15 K (kcal/mol): -1591.9169144471