Molecule SMILES: C1OCC2OC3C1C23
Rotational constants A, B, C (GHz): 3.45167, 2.67742, 2.03075
Dipole moment mu (Debye): 2.5501
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 710.1904
Zero-point vibrational energy (Hartree): 0.132922
Internal energy at 0 K (Hartree): -383.689427
Internal energy at 298.15 K (Hartree): -383.683592
Enthalpy at 298.15 K (Hartree): -383.682648
Free energy at 298.15 K (Hartree): -383.719096
Heat capacity at 298.15 K (cal/mol K): 23.72
Atomization energy at 0 K (kcal/mol): -1554.6240545771
Atomization energy at 298.15 K (kcal/mol): -1565.18314852
Atomization enthalpy at 298.15 K (kcal/mol): -1574.073696032
Atomization free energy at 298.15 K (kcal/mol): -1446.228777426