Molecule SMILES: CC1CCC(C)=CC1
Rotational constants A, B, C (GHz): 4.38454, 1.34733, 1.08937
Dipole moment mu (Debye): 0.228
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1168.7612
Zero-point vibrational energy (Hartree): 0.20123
Internal energy at 0 K (Hartree): -313.106753
Internal energy at 298.15 K (Hartree): -313.09825
Enthalpy at 298.15 K (Hartree): -313.097306
Free energy at 298.15 K (Hartree): -313.139166
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -2088.8237212951
Atomization energy at 298.15 K (kcal/mol): -2103.0411927081
Atomization enthalpy at 298.15 K (kcal/mol): -2115.48971625
Atomization free energy at 298.15 K (kcal/mol): -1942.549490868