Molecule SMILES: CCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.70841, 1.54995, 1.41719
Dipole moment mu (Debye): 0.1119
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 989.7399
Zero-point vibrational energy (Hartree): 0.193333
Internal energy at 0 K (Hartree): -274.987297
Internal energy at 298.15 K (Hartree): -274.978488
Enthalpy at 298.15 K (Hartree): -274.977544
Free energy at 298.15 K (Hartree): -275.019934
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1917.712057139
Atomization energy at 298.15 K (kcal/mol): -1930.8483305451
Atomization enthalpy at 298.15 K (kcal/mol): -1942.704485591
Atomization free energy at 298.15 K (kcal/mol): -1780.705507133