Molecule SMILES: CC1C2C3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.41784, 2.04776, 1.52082
Dipole moment mu (Debye): 0.0896
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 982.3576
Zero-point vibrational energy (Hartree): 0.183096
Internal energy at 0 K (Hartree): -349.892895
Internal energy at 298.15 K (Hartree): -349.885226
Enthalpy at 298.15 K (Hartree): -349.884281
Free energy at 298.15 K (Hartree): -349.924371
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -2051.1204705391
Atomization energy at 298.15 K (kcal/mol): -2064.9733592231
Atomization enthalpy at 298.15 K (kcal/mol): -2076.827631742
Atomization free energy at 298.15 K (kcal/mol): -1908.5021075461