Molecule SMILES: CC1CC1(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.55858, 1.18082, 1.12714
Dipole moment mu (Debye): 0.1675
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1310.891
Zero-point vibrational energy (Hartree): 0.227332
Internal energy at 0 K (Hartree): -352.34117
Internal energy at 298.15 K (Hartree): -352.330799
Enthalpy at 298.15 K (Hartree): -352.329855
Free energy at 298.15 K (Hartree): -352.375936
Heat capacity at 298.15 K (cal/mol K): 40.248
Atomization energy at 0 K (kcal/mol): -2331.731827686
Atomization energy at 298.15 K (kcal/mol): -2347.4433980281
Atomization enthalpy at 298.15 K (kcal/mol): -2361.670282076
Atomization free energy at 298.15 K (kcal/mol): -2164.4360457591