Molecule SMILES: C1CC23CCC(CC2)C13
Rotational constants A, B, C (GHz): 2.61461, 1.78855, 1.60783
Dipole moment mu (Debye): 0.0868
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 997.2621
Zero-point vibrational energy (Hartree): 0.210895
Internal energy at 0 K (Hartree): -351.142178
Internal energy at 298.15 K (Hartree): -351.135245
Enthalpy at 298.15 K (Hartree): -351.134301
Free energy at 298.15 K (Hartree): -351.172882
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -2207.205176672
Atomization energy at 298.15 K (kcal/mol): -2223.2970174681
Atomization enthalpy at 298.15 K (kcal/mol): -2236.337909506
Atomization free energy at 298.15 K (kcal/mol): -2050.7314149591