Molecule SMILES: COC1OCC=CC1=O
Rotational constants A, B, C (GHz): 2.236, 1.69701, 1.14562
Dipole moment mu (Debye): 3.5337
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1093.8016
Zero-point vibrational energy (Hartree): 0.135457
Internal energy at 0 K (Hartree): -458.974189
Internal energy at 298.15 K (Hartree): -458.965691
Enthalpy at 298.15 K (Hartree): -458.964747
Free energy at 298.15 K (Hartree): -459.007762
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1692.7908687241
Atomization energy at 298.15 K (kcal/mol): -1702.567458944
Atomization enthalpy at 298.15 K (kcal/mol): -1712.050374952
Atomization free energy at 298.15 K (kcal/mol): -1577.462244632