Molecule SMILES: CC1(O)C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.32409, 1.64626, 1.39684
Dipole moment mu (Debye): 1.3587
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1021.8829
Zero-point vibrational energy (Hartree): 0.158452
Internal energy at 0 K (Hartree): -460.122931
Internal energy at 298.15 K (Hartree): -460.114438
Enthalpy at 298.15 K (Hartree): -460.113494
Free energy at 298.15 K (Hartree): -460.155723
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1785.7851924881
Atomization energy at 298.15 K (kcal/mol): -1797.3420257411
Atomization enthalpy at 298.15 K (kcal/mol): -1808.0109337591
Atomization free energy at 298.15 K (kcal/mol): -1656.595522095