Molecule SMILES: CC1(O)C2OC1C2O
Rotational constants A, B, C (GHz): 3.22902, 2.25246, 1.57321
Dipole moment mu (Debye): 2.9749
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 818.9776
Zero-point vibrational energy (Hartree): 0.129163
Internal energy at 0 K (Hartree): -420.802313
Internal energy at 298.15 K (Hartree): -420.795071
Enthalpy at 298.15 K (Hartree): -420.794126
Free energy at 298.15 K (Hartree): -420.833122
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1488.7851827881
Atomization energy at 298.15 K (kcal/mol): -1498.460744059
Atomization enthalpy at 298.15 K (kcal/mol): -1507.350664062
Atomization free energy at 298.15 K (kcal/mol): -1380.8492422251