Molecule SMILES: CC1CCC(=O)C=CC1
Rotational constants A, B, C (GHz): 2.98742, 1.17349, 0.88048
Dipole moment mu (Debye): 3.7471
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1341.2158
Zero-point vibrational energy (Hartree): 0.183606
Internal energy at 0 K (Hartree): -387.13007
Internal energy at 298.15 K (Hartree): -387.121261
Enthalpy at 298.15 K (Hartree): -387.120317
Free energy at 298.15 K (Hartree): -387.163954
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -2063.274064851
Atomization energy at 298.15 K (kcal/mol): -2076.4109657661
Atomization enthalpy at 298.15 K (kcal/mol): -2088.265865794
Atomization free energy at 298.15 K (kcal/mol): -1921.910719858