Molecule SMILES: CC1CC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.67175, 1.66479, 1.47708
Dipole moment mu (Debye): 0.1024
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1045.048
Zero-point vibrational energy (Hartree): 0.210409
Internal energy at 0 K (Hartree): -351.182934
Internal energy at 298.15 K (Hartree): -351.175494
Enthalpy at 298.15 K (Hartree): -351.17455
Free energy at 298.15 K (Hartree): -351.214573
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -2232.779933476
Atomization energy at 298.15 K (kcal/mol): -2248.5536272091
Atomization enthalpy at 298.15 K (kcal/mol): -2261.594519247
Atomization free energy at 298.15 K (kcal/mol): -2076.892892678