Molecule SMILES: OC1C2C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.70346, 1.76642, 1.51958
Dipole moment mu (Debye): 2.0821
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 917.0038
Zero-point vibrational energy (Hartree): 0.138
Internal energy at 0 K (Hartree): -458.946096
Internal energy at 298.15 K (Hartree): -458.939089
Enthalpy at 298.15 K (Hartree): -458.938145
Free energy at 298.15 K (Hartree): -458.97718
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1675.1622583871
Atomization energy at 298.15 K (kcal/mol): -1685.8744645261
Atomization enthalpy at 298.15 K (kcal/mol): -1695.3573805341
Atomization free energy at 298.15 K (kcal/mol): -1558.271764394