Molecule SMILES: C1CCC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.23348, 1.84332, 1.23917
Dipole moment mu (Debye): 3.7202
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 978.39
Zero-point vibrational energy (Hartree): 0.155901
Internal energy at 0 K (Hartree): -347.840318
Internal energy at 298.15 K (Hartree): -347.832963
Enthalpy at 298.15 K (Hartree): -347.832019
Free energy at 298.15 K (Hartree): -347.872335
Heat capacity at 298.15 K (cal/mol K): 27.989
Atomization energy at 0 K (kcal/mol): -1785.6427479451
Atomization energy at 298.15 K (kcal/mol): -1797.0257612051
Atomization enthalpy at 298.15 K (kcal/mol): -1807.102300727
Atomization free energy at 298.15 K (kcal/mol): -1665.6059238261