Molecule SMILES: COCC1OC1(C)C=O
Rotational constants A, B, C (GHz): 4.35191, 0.72952, 0.6999
Dipole moment mu (Debye): 3.0935
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1657.2797
Zero-point vibrational energy (Hartree): 0.154813
Internal energy at 0 K (Hartree): -460.140706
Internal energy at 298.15 K (Hartree): -460.130312
Enthalpy at 298.15 K (Hartree): -460.129368
Free energy at 298.15 K (Hartree): -460.177174
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1796.9391649631
Atomization energy at 298.15 K (kcal/mol): -1807.303103607
Atomization enthalpy at 298.15 K (kcal/mol): -1817.9720116251
Atomization free energy at 298.15 K (kcal/mol): -1670.056217654