Molecule SMILES: CC1CC(C)=CC1C
Rotational constants A, B, C (GHz): 3.23054, 1.57499, 1.19799
Dipole moment mu (Debye): 0.2404
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1112.4994
Zero-point vibrational energy (Hartree): 0.200129
Internal energy at 0 K (Hartree): -313.100464
Internal energy at 298.15 K (Hartree): -313.091553
Enthalpy at 298.15 K (Hartree): -313.090609
Free energy at 298.15 K (Hartree): -313.133311
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -2084.877317194
Atomization energy at 298.15 K (kcal/mol): -2098.838764935
Atomization enthalpy at 298.15 K (kcal/mol): -2111.287288477
Atomization free energy at 298.15 K (kcal/mol): -1938.875425673