Molecule SMILES: OCC1OCC1C=O
Rotational constants A, B, C (GHz): 2.88234, 1.77206, 1.19938
Dipole moment mu (Debye): 3.6071
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 976.398
Zero-point vibrational energy (Hartree): 0.129127
Internal energy at 0 K (Hartree): -420.852016
Internal energy at 298.15 K (Hartree): -420.843817
Enthalpy at 298.15 K (Hartree): -420.842872
Free energy at 298.15 K (Hartree): -420.885624
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1519.9742626151
Atomization energy at 298.15 K (kcal/mol): -1529.049297773
Atomization enthalpy at 298.15 K (kcal/mol): -1537.939217776
Atomization free energy at 298.15 K (kcal/mol): -1413.794719743