Molecule SMILES: O=CC1COCC=C1
Rotational constants A, B, C (GHz): 4.27252, 1.54149, 1.24036
Dipole moment mu (Debye): 2.505
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 957.8606
Zero-point vibrational energy (Hartree): 0.13068
Internal energy at 0 K (Hartree): -383.748067
Internal energy at 298.15 K (Hartree): -383.740811
Enthalpy at 298.15 K (Hartree): -383.739867
Free energy at 298.15 K (Hartree): -383.779977
Heat capacity at 298.15 K (cal/mol K): 26.687
Atomization energy at 0 K (kcal/mol): -1591.421182337
Atomization energy at 298.15 K (kcal/mol): -1601.088585991
Atomization enthalpy at 298.15 K (kcal/mol): -1609.979133503
Atomization free energy at 298.15 K (kcal/mol): -1484.432152855