Molecule SMILES: C1C2C3COC1OC23
Rotational constants A, B, C (GHz): 3.16818, 2.87246, 2.42699
Dipole moment mu (Debye): 2.1765
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 671.4561
Zero-point vibrational energy (Hartree): 0.134232
Internal energy at 0 K (Hartree): -383.736481
Internal energy at 298.15 K (Hartree): -383.730933
Enthalpy at 298.15 K (Hartree): -383.729989
Free energy at 298.15 K (Hartree): -383.765945
Heat capacity at 298.15 K (cal/mol K): 22.929
Atomization energy at 0 K (kcal/mol): -1584.1508630631
Atomization energy at 298.15 K (kcal/mol): -1594.890052089
Atomization enthalpy at 298.15 K (kcal/mol): -1603.780599601
Atomization free energy at 298.15 K (kcal/mol): -1475.626946567