Molecule SMILES: C1C2CC11CCCCC21
Rotational constants A, B, C (GHz): 2.9121, 1.59949, 1.30172
Dipole moment mu (Debye): 0.3456
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3554
Electronic spatial extent r2 (Bohr^2): 1083.2839
Zero-point vibrational energy (Hartree): 0.210239
Internal energy at 0 K (Hartree): -351.125727
Internal energy at 298.15 K (Hartree): -351.118604
Enthalpy at 298.15 K (Hartree): -351.11766
Free energy at 298.15 K (Hartree): -351.156715
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -2196.882026113
Atomization energy at 298.15 K (kcal/mol): -2212.8546401991
Atomization enthalpy at 298.15 K (kcal/mol): -2225.895532237
Atomization free energy at 298.15 K (kcal/mol): -2040.5864769561