Molecule SMILES: CCOC1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.53514, 0.99428, 0.86318
Dipole moment mu (Debye): 3.6567
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1427.0692
Zero-point vibrational energy (Hartree): 0.156023
Internal energy at 0 K (Hartree): -460.138197
Internal energy at 298.15 K (Hartree): -460.128155
Enthalpy at 298.15 K (Hartree): -460.12721
Free energy at 298.15 K (Hartree): -460.174043
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1795.3647448821
Atomization energy at 298.15 K (kcal/mol): -1805.949566694
Atomization enthalpy at 298.15 K (kcal/mol): -1816.617847203
Atomization free energy at 298.15 K (kcal/mol): -1668.0914869751