Molecule SMILES: CC12OC1C1OC2C1O
Rotational constants A, B, C (GHz): 2.44572, 2.00876, 1.49199
Dipole moment mu (Debye): 3.6601
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 922.7577
Zero-point vibrational energy (Hartree): 0.135176
Internal energy at 0 K (Hartree): -458.897369
Internal energy at 298.15 K (Hartree): -458.889724
Enthalpy at 298.15 K (Hartree): -458.888779
Free energy at 298.15 K (Hartree): -458.929109
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1644.5856273441
Atomization energy at 298.15 K (kcal/mol): -1654.897482741
Atomization enthalpy at 298.15 K (kcal/mol): -1664.37977124
Atomization free energy at 298.15 K (kcal/mol): -1528.106779255