Molecule SMILES: CC1=CC2CC2(C)CC1
Rotational constants A, B, C (GHz): 3.33949, 1.19595, 1.03169
Dipole moment mu (Debye): 0.3086
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1288.3553
Zero-point vibrational energy (Hartree): 0.206651
Internal energy at 0 K (Hartree): -351.176672
Internal energy at 298.15 K (Hartree): -351.167746
Enthalpy at 298.15 K (Hartree): -351.166802
Free energy at 298.15 K (Hartree): -351.209526
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2228.850472118
Atomization energy at 298.15 K (kcal/mol): -2243.6916874771
Atomization enthalpy at 298.15 K (kcal/mol): -2256.732579515
Atomization free energy at 298.15 K (kcal/mol): -2073.725854755