Molecule SMILES: C1CC(C1)C1CC=CC1
Rotational constants A, B, C (GHz): 3.74107, 1.03184, 0.89623
Dipole moment mu (Debye): 0.0823
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1384.7308
Zero-point vibrational energy (Hartree): 0.207944
Internal energy at 0 K (Hartree): -351.159918
Internal energy at 298.15 K (Hartree): -351.151451
Enthalpy at 298.15 K (Hartree): -351.150507
Free energy at 298.15 K (Hartree): -351.193552
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -2218.337186332
Atomization energy at 298.15 K (kcal/mol): -2233.4664283221
Atomization enthalpy at 298.15 K (kcal/mol): -2246.50732036
Atomization free energy at 298.15 K (kcal/mol): -2063.7020259891