Molecule SMILES: CC1C2CC3C2CCC13
Rotational constants A, B, C (GHz): 2.59233, 1.81622, 1.45617
Dipole moment mu (Debye): 0.1271
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3673
Electronic spatial extent r2 (Bohr^2): 1032.3759
Zero-point vibrational energy (Hartree): 0.210307
Internal energy at 0 K (Hartree): -351.163859
Internal energy at 298.15 K (Hartree): -351.156643
Enthalpy at 298.15 K (Hartree): -351.155699
Free energy at 298.15 K (Hartree): -351.194918
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -2220.810199301
Atomization energy at 298.15 K (kcal/mol): -2236.7244550501
Atomization enthalpy at 298.15 K (kcal/mol): -2249.765347088
Atomization free energy at 298.15 K (kcal/mol): -2064.559203283