Molecule SMILES: C1COC(OC1)C=O
Rotational constants A, B, C (GHz): 4.59302, 1.46575, 1.19726
Dipole moment mu (Debye): 3.8651
Isotropic polarizability alpha (Bohr^3): 61.38
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 983.615
Zero-point vibrational energy (Hartree): 0.130636
Internal energy at 0 K (Hartree): -420.880208
Internal energy at 298.15 K (Hartree): -420.872836
Enthalpy at 298.15 K (Hartree): -420.871892
Free energy at 298.15 K (Hartree): -420.91251
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1537.664996343
Atomization energy at 298.15 K (kcal/mol): -1547.258981444
Atomization enthalpy at 298.15 K (kcal/mol): -1556.149528956
Atomization free energy at 298.15 K (kcal/mol): -1430.665926717