Molecule SMILES: OCC(O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.87613, 1.07644, 0.86325
Dipole moment mu (Debye): 1.4091
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1333.8659
Zero-point vibrational energy (Hartree): 0.158063
Internal energy at 0 K (Hartree): -497.26256
Internal energy at 298.15 K (Hartree): -497.253152
Enthalpy at 298.15 K (Hartree): -497.252208
Free energy at 298.15 K (Hartree): -497.296779
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1736.7277938861
Atomization energy at 298.15 K (kcal/mol): -1747.709828895
Atomization enthalpy at 298.15 K (kcal/mol): -1758.378736913
Atomization free energy at 298.15 K (kcal/mol): -1608.1775551641