Molecule SMILES: COCC1OCC1=O
Rotational constants A, B, C (GHz): 4.55594, 1.13556, 0.96391
Dipole moment mu (Debye): 1.0625
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1192.1944
Zero-point vibrational energy (Hartree): 0.127945
Internal energy at 0 K (Hartree): -420.851956
Internal energy at 298.15 K (Hartree): -420.843555
Enthalpy at 298.15 K (Hartree): -420.842611
Free energy at 298.15 K (Hartree): -420.885805
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1519.936612075
Atomization energy at 298.15 K (kcal/mol): -1528.884890415
Atomization enthalpy at 298.15 K (kcal/mol): -1537.775437927
Atomization free energy at 298.15 K (kcal/mol): -1413.9082988721