Molecule SMILES: CC1C(O)C=CC1C=O
Rotational constants A, B, C (GHz): 2.26305, 1.45974, 1.16959
Dipole moment mu (Debye): 3.7482
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1131.5457
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -423.042087
Internal energy at 298.15 K (Hartree): -423.032938
Enthalpy at 298.15 K (Hartree): -423.031994
Free energy at 298.15 K (Hartree): -423.076107
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1871.7307076551
Atomization energy at 298.15 K (kcal/mol): -1882.876522513
Atomization enthalpy at 298.15 K (kcal/mol): -1893.545430531
Atomization free energy at 298.15 K (kcal/mol): -1743.567641986