Molecule SMILES: COCC1CC=CC1=O
Rotational constants A, B, C (GHz): 2.96707, 1.10536, 0.87679
Dipole moment mu (Debye): 2.7662
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1338.6366
Zero-point vibrational energy (Hartree): 0.159006
Internal energy at 0 K (Hartree): -423.050205
Internal energy at 298.15 K (Hartree): -423.041199
Enthalpy at 298.15 K (Hartree): -423.040255
Free energy at 298.15 K (Hartree): -423.085155
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1876.8248257171
Atomization energy at 298.15 K (kcal/mol): -1888.0603743621
Atomization enthalpy at 298.15 K (kcal/mol): -1898.72928238
Atomization free energy at 298.15 K (kcal/mol): -1749.2453434181