Molecule SMILES: OC1COC2C3OC1C23
Rotational constants A, B, C (GHz): 2.90066, 1.80911, 1.3897
Dipole moment mu (Debye): 1.8848
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 934.3326
Zero-point vibrational energy (Hartree): 0.137278
Internal energy at 0 K (Hartree): -458.902707
Internal energy at 298.15 K (Hartree): -458.89567
Enthalpy at 298.15 K (Hartree): -458.894726
Free energy at 298.15 K (Hartree): -458.933894
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1647.9352703861
Atomization energy at 298.15 K (kcal/mol): -1658.628651255
Atomization enthalpy at 298.15 K (kcal/mol): -1668.111567263
Atomization free energy at 298.15 K (kcal/mol): -1531.1094098201