Molecule SMILES: CC1=CCCC2(C)CC12
Rotational constants A, B, C (GHz): 2.44802, 1.4672, 1.10192
Dipole moment mu (Debye): 0.3065
Isotropic polarizability alpha (Bohr^3): 92.07
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1231.6934
Zero-point vibrational energy (Hartree): 0.20677
Internal energy at 0 K (Hartree): -351.176571
Internal energy at 298.15 K (Hartree): -351.16766
Enthalpy at 298.15 K (Hartree): -351.166716
Free energy at 298.15 K (Hartree): -351.209376
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -2228.7870937091
Atomization energy at 298.15 K (kcal/mol): -2243.6377217031
Atomization enthalpy at 298.15 K (kcal/mol): -2256.678613741
Atomization free energy at 298.15 K (kcal/mol): -2073.6317284051