Molecule SMILES: CC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.97117, 2.21615, 1.91778
Dipole moment mu (Debye): 0.0569
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 856.5319
Zero-point vibrational energy (Hartree): 0.192745
Internal energy at 0 K (Hartree): -274.986857
Internal energy at 298.15 K (Hartree): -274.977725
Enthalpy at 298.15 K (Hartree): -274.976781
Free energy at 298.15 K (Hartree): -275.019484
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1917.435953179
Atomization energy at 298.15 K (kcal/mol): -1930.3695411781
Atomization enthalpy at 298.15 K (kcal/mol): -1942.225696224
Atomization free energy at 298.15 K (kcal/mol): -1780.423128083