Molecule SMILES: CC1CCC(C)=CC=C1
Rotational constants A, B, C (GHz): 3.09096, 1.13044, 0.87667
Dipole moment mu (Debye): 0.7215
Isotropic polarizability alpha (Bohr^3): 97.96
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1412.8154
Zero-point vibrational energy (Hartree): 0.206858
Internal energy at 0 K (Hartree): -351.183904
Internal energy at 298.15 K (Hartree): -351.174595
Enthalpy at 298.15 K (Hartree): -351.173651
Free energy at 298.15 K (Hartree): -351.218454
Heat capacity at 298.15 K (cal/mol K): 35.977
Atomization energy at 0 K (kcal/mol): -2233.388617206
Atomization energy at 298.15 K (kcal/mol): -2247.9894966181
Atomization enthalpy at 298.15 K (kcal/mol): -2261.030388656
Atomization free energy at 298.15 K (kcal/mol): -2079.3282551071