Molecule SMILES: CC1=CC2(C)CC2(C)C1
Rotational constants A, B, C (GHz): 2.6126, 1.36523, 1.07737
Dipole moment mu (Debye): 0.2433
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1262.1374
Zero-point vibrational energy (Hartree): 0.204643
Internal energy at 0 K (Hartree): -351.175813
Internal energy at 298.15 K (Hartree): -351.166227
Enthalpy at 298.15 K (Hartree): -351.165282
Free energy at 298.15 K (Hartree): -351.209278
Heat capacity at 298.15 K (cal/mol K): 37.446
Atomization energy at 0 K (kcal/mol): -2228.311441887
Atomization energy at 298.15 K (kcal/mol): -2242.7385013061
Atomization enthalpy at 298.15 K (kcal/mol): -2255.778765835
Atomization free energy at 298.15 K (kcal/mol): -2073.570232523