Molecule SMILES: CC1COC11CC1O
Rotational constants A, B, C (GHz): 3.02839, 1.76272, 1.46784
Dipole moment mu (Debye): 1.5334
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 939.9918
Zero-point vibrational energy (Hartree): 0.152252
Internal energy at 0 K (Hartree): -384.898966
Internal energy at 298.15 K (Hartree): -384.890697
Enthalpy at 298.15 K (Hartree): -384.889753
Free energy at 298.15 K (Hartree): -384.931717
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1685.769043014
Atomization energy at 298.15 K (kcal/mol): -1696.577885539
Atomization enthalpy at 298.15 K (kcal/mol): -1706.654425061
Atomization free energy at 298.15 K (kcal/mol): -1565.936786829