Molecule SMILES: CC1CC(O1)C1COC1
Rotational constants A, B, C (GHz): 4.97388, 0.84477, 0.77534
Dipole moment mu (Debye): 2.6483
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1517.3552
Zero-point vibrational energy (Hartree): 0.182345
Internal energy at 0 K (Hartree): -424.189348
Internal energy at 298.15 K (Hartree): -424.180276
Enthalpy at 298.15 K (Hartree): -424.179332
Free energy at 298.15 K (Hartree): -424.224578
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1963.7956905901
Atomization energy at 298.15 K (kcal/mol): -1976.766929129
Atomization enthalpy at 298.15 K (kcal/mol): -1988.621829157
Atomization free energy at 298.15 K (kcal/mol): -1823.020949039