Molecule SMILES: O=CC1CCC=CC1
Rotational constants A, B, C (GHz): 4.35538, 1.37917, 1.12095
Dipole moment mu (Debye): 2.7118
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1055.7953
Zero-point vibrational energy (Hartree): 0.154783
Internal energy at 0 K (Hartree): -347.833813
Internal energy at 298.15 K (Hartree): -347.826195
Enthalpy at 298.15 K (Hartree): -347.825251
Free energy at 298.15 K (Hartree): -347.866302
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1781.5608019001
Atomization energy at 298.15 K (kcal/mol): -1792.778780293
Atomization enthalpy at 298.15 K (kcal/mol): -1802.855319815
Atomization free energy at 298.15 K (kcal/mol): -1661.8201620291