Molecule SMILES: CC1CC23CC(CC2)C13
Rotational constants A, B, C (GHz): 2.79022, 1.56254, 1.40046
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1076.0794
Zero-point vibrational energy (Hartree): 0.208555
Internal energy at 0 K (Hartree): -351.071855
Internal energy at 298.15 K (Hartree): -351.064169
Enthalpy at 298.15 K (Hartree): -351.063225
Free energy at 298.15 K (Hartree): -351.103393
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -2163.0768612651
Atomization energy at 298.15 K (kcal/mol): -2178.6961877841
Atomization enthalpy at 298.15 K (kcal/mol): -2191.737079822
Atomization free energy at 298.15 K (kcal/mol): -2007.126442058