Molecule SMILES: CC1CC(C)=CC11CC1
Rotational constants A, B, C (GHz): 2.55878, 1.33658, 0.97916
Dipole moment mu (Debye): 0.3275
Isotropic polarizability alpha (Bohr^3): 93.86
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1315.2366
Zero-point vibrational energy (Hartree): 0.205807
Internal energy at 0 K (Hartree): -351.170013
Internal energy at 298.15 K (Hartree): -351.160803
Enthalpy at 298.15 K (Hartree): -351.159859
Free energy at 298.15 K (Hartree): -351.20354
Heat capacity at 298.15 K (cal/mol K): 36.279
Atomization energy at 0 K (kcal/mol): -2224.671889687
Atomization energy at 298.15 K (kcal/mol): -2239.3348924901
Atomization enthalpy at 298.15 K (kcal/mol): -2252.375784528
Atomization free energy at 298.15 K (kcal/mol): -2069.969585881