Molecule SMILES: C1CC1C1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.35555, 0.98796, 0.9716
Dipole moment mu (Debye): 0.0801
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3583
Electronic spatial extent r2 (Bohr^2): 1310.5053
Zero-point vibrational energy (Hartree): 0.183997
Internal energy at 0 K (Hartree): -349.862474
Internal energy at 298.15 K (Hartree): -349.855031
Enthalpy at 298.15 K (Hartree): -349.854087
Free energy at 298.15 K (Hartree): -349.894653
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -2032.0310192501
Atomization energy at 298.15 K (kcal/mol): -2046.0257249681
Atomization enthalpy at 298.15 K (kcal/mol): -2057.880624996
Atomization free energy at 298.15 K (kcal/mol): -1889.8537950841