Molecule SMILES: CC1CC=CC(C)=CC1
Rotational constants A, B, C (GHz): 2.95648, 1.1543, 0.88554
Dipole moment mu (Debye): 0.4006
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1406.8583
Zero-point vibrational energy (Hartree): 0.206571
Internal energy at 0 K (Hartree): -351.183016
Internal energy at 298.15 K (Hartree): -351.173667
Enthalpy at 298.15 K (Hartree): -351.172723
Free energy at 298.15 K (Hartree): -351.216936
Heat capacity at 298.15 K (cal/mol K): 36.171
Atomization energy at 0 K (kcal/mol): -2232.8313892141
Atomization energy at 298.15 K (kcal/mol): -2247.4071682661
Atomization enthalpy at 298.15 K (kcal/mol): -2260.448060304
Atomization free energy at 298.15 K (kcal/mol): -2078.375696445