Molecule SMILES: C1OC1C1OCC11CO1
Rotational constants A, B, C (GHz): 2.82215, 1.33132, 1.00779
Dipole moment mu (Debye): 1.6883
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1170.2796
Zero-point vibrational energy (Hartree): 0.134528
Internal energy at 0 K (Hartree): -458.884086
Internal energy at 298.15 K (Hartree): -458.875956
Enthalpy at 298.15 K (Hartree): -458.875012
Free energy at 298.15 K (Hartree): -458.917782
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1636.2504252971
Atomization energy at 298.15 K (kcal/mol): -1646.257938829
Atomization enthalpy at 298.15 K (kcal/mol): -1655.740854837
Atomization free energy at 298.15 K (kcal/mol): -1520.998984812