Molecule SMILES: COC1CC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.93988, 0.85585, 0.79182
Dipole moment mu (Debye): 1.0202
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1513.3778
Zero-point vibrational energy (Hartree): 0.18068
Internal energy at 0 K (Hartree): -424.182218
Internal energy at 298.15 K (Hartree): -424.172655
Enthalpy at 298.15 K (Hartree): -424.171711
Free energy at 298.15 K (Hartree): -424.217019
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1959.32155142
Atomization energy at 298.15 K (kcal/mol): -1971.9846830401
Atomization enthalpy at 298.15 K (kcal/mol): -1983.839583068
Atomization free energy at 298.15 K (kcal/mol): -1818.277608508