Molecule SMILES: OC1CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.71523, 1.78933, 1.43641
Dipole moment mu (Debye): 0.8479
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 870.2538
Zero-point vibrational energy (Hartree): 0.13109
Internal energy at 0 K (Hartree): -420.85904
Internal energy at 298.15 K (Hartree): -420.851824
Enthalpy at 298.15 K (Hartree): -420.85088
Free energy at 298.15 K (Hartree): -420.890508
Heat capacity at 298.15 K (cal/mol K): 27.774
Atomization energy at 0 K (kcal/mol): -1524.3818858311
Atomization energy at 298.15 K (kcal/mol): -1534.0737623361
Atomization enthalpy at 298.15 K (kcal/mol): -1542.9643098481
Atomization free energy at 298.15 K (kcal/mol): -1416.859473699