Molecule SMILES: CCOC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 4.99395, 0.84448, 0.82908
Dipole moment mu (Debye): 1.1747
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1481.2953
Zero-point vibrational energy (Hartree): 0.181193
Internal energy at 0 K (Hartree): -424.175066
Internal energy at 298.15 K (Hartree): -424.165857
Enthalpy at 298.15 K (Hartree): -424.164913
Free energy at 298.15 K (Hartree): -424.209355
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1954.8336070521
Atomization energy at 298.15 K (kcal/mol): -1967.7188768581
Atomization enthalpy at 298.15 K (kcal/mol): -1979.573776886
Atomization free energy at 298.15 K (kcal/mol): -1813.468379532