Molecule SMILES: COC1C(=O)CC=C1C
Rotational constants A, B, C (GHz): 2.038, 1.72438, 0.98058
Dipole moment mu (Debye): 2.2213
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1218.2102
Zero-point vibrational energy (Hartree): 0.157244
Internal energy at 0 K (Hartree): -423.049666
Internal energy at 298.15 K (Hartree): -423.040274
Enthalpy at 298.15 K (Hartree): -423.03933
Free energy at 298.15 K (Hartree): -423.084385
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1876.4865983661
Atomization energy at 298.15 K (kcal/mol): -1887.479928537
Atomization enthalpy at 298.15 K (kcal/mol): -1898.148836555
Atomization free energy at 298.15 K (kcal/mol): -1748.7621614881