Molecule SMILES: COCC1COC1=O
Rotational constants A, B, C (GHz): 4.48076, 1.18811, 1.03102
Dipole moment mu (Debye): 3.6624
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1126.5124
Zero-point vibrational energy (Hartree): 0.129854
Internal energy at 0 K (Hartree): -420.884679
Internal energy at 298.15 K (Hartree): -420.876509
Enthalpy at 298.15 K (Hartree): -420.875565
Free energy at 298.15 K (Hartree): -420.918432
Heat capacity at 298.15 K (cal/mol K): 27.932
Atomization energy at 0 K (kcal/mol): -1540.4705890821
Atomization energy at 298.15 K (kcal/mol): -1549.563822001
Atomization enthalpy at 298.15 K (kcal/mol): -1558.454369513
Atomization free energy at 298.15 K (kcal/mol): -1434.382035015