Molecule SMILES: OC1C2OCC3C2C13O
Rotational constants A, B, C (GHz): 2.5337, 1.88204, 1.47252
Dipole moment mu (Debye): 1.7093
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 925.8985
Zero-point vibrational energy (Hartree): 0.136881
Internal energy at 0 K (Hartree): -458.926057
Internal energy at 298.15 K (Hartree): -458.918714
Enthalpy at 298.15 K (Hartree): -458.917769
Free energy at 298.15 K (Hartree): -458.957413
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1662.5876055361
Atomization energy at 298.15 K (kcal/mol): -1673.088968651
Atomization enthalpy at 298.15 K (kcal/mol): -1682.57125715
Atomization free energy at 298.15 K (kcal/mol): -1545.867793991