Molecule SMILES: C1COC(O1)(CO)C=O
Rotational constants A, B, C (GHz): 2.41009, 1.51167, 1.28187
Dipole moment mu (Debye): 2.4643
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1052.5568
Zero-point vibrational energy (Hartree): 0.134408
Internal energy at 0 K (Hartree): -496.094728
Internal energy at 298.15 K (Hartree): -496.085712
Enthalpy at 298.15 K (Hartree): -496.084768
Free energy at 298.15 K (Hartree): -496.12931
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1631.7543233121
Atomization energy at 298.15 K (kcal/mol): -1641.205236361
Atomization enthalpy at 298.15 K (kcal/mol): -1650.688152369
Atomization free energy at 298.15 K (kcal/mol): -1516.802832129