Molecule SMILES: C1CC=CC(=O)COC1
Rotational constants A, B, C (GHz): 2.61633, 1.45751, 1.03889
Dipole moment mu (Debye): 3.2716
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1163.5588
Zero-point vibrational energy (Hartree): 0.160675
Internal energy at 0 K (Hartree): -423.035748
Internal energy at 298.15 K (Hartree): -423.027535
Enthalpy at 298.15 K (Hartree): -423.026591
Free energy at 298.15 K (Hartree): -423.06894
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1867.7529281041
Atomization energy at 298.15 K (kcal/mol): -1879.486091386
Atomization enthalpy at 298.15 K (kcal/mol): -1890.154999404
Atomization free energy at 298.15 K (kcal/mol): -1739.070284983