Molecule SMILES: CC12COC1C(O)C2
Rotational constants A, B, C (GHz): 3.4387, 1.89385, 1.5021
Dipole moment mu (Debye): 3.0439
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 894.582
Zero-point vibrational energy (Hartree): 0.153093
Internal energy at 0 K (Hartree): -384.900171
Internal energy at 298.15 K (Hartree): -384.892313
Enthalpy at 298.15 K (Hartree): -384.891368
Free energy at 298.15 K (Hartree): -384.932218
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1686.5251913591
Atomization energy at 298.15 K (kcal/mol): -1697.591940083
Atomization enthalpy at 298.15 K (kcal/mol): -1707.667852096
Atomization free energy at 298.15 K (kcal/mol): -1566.251168838