Molecule SMILES: CC1CCC=C1C1CC1
Rotational constants A, B, C (GHz): 2.83171, 1.21079, 0.95738
Dipole moment mu (Debye): 0.2937
Isotropic polarizability alpha (Bohr^3): 92.03
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1335.7612
Zero-point vibrational energy (Hartree): 0.206805
Internal energy at 0 K (Hartree): -351.164082
Internal energy at 298.15 K (Hartree): -351.154906
Enthalpy at 298.15 K (Hartree): -351.153962
Free energy at 298.15 K (Hartree): -351.198645
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -2220.9501338081
Atomization energy at 298.15 K (kcal/mol): -2235.6344719171
Atomization enthalpy at 298.15 K (kcal/mol): -2248.675363955
Atomization free energy at 298.15 K (kcal/mol): -2066.8979293261