Molecule SMILES: OC1C2C3OCC3C12O
Rotational constants A, B, C (GHz): 2.53726, 1.77751, 1.44999
Dipole moment mu (Debye): 1.4719
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 945.5501
Zero-point vibrational energy (Hartree): 0.135815
Internal energy at 0 K (Hartree): -458.883682
Internal energy at 298.15 K (Hartree): -458.876017
Enthalpy at 298.15 K (Hartree): -458.875072
Free energy at 298.15 K (Hartree): -458.915726
Heat capacity at 298.15 K (cal/mol K): 30.165
Atomization energy at 0 K (kcal/mol): -1635.9969116611
Atomization energy at 298.15 K (kcal/mol): -1646.296216878
Atomization enthalpy at 298.15 K (kcal/mol): -1655.778505377
Atomization free energy at 298.15 K (kcal/mol): -1519.708826308