Molecule SMILES: CC1CC(C)CC(C)C1
Rotational constants A, B, C (GHz): 1.57005, 1.56971, 0.84037
Dipole moment mu (Debye): 0.1698
Isotropic polarizability alpha (Bohr^3): 96.55
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3698
Electronic spatial extent r2 (Bohr^2): 1514.2491
Zero-point vibrational energy (Hartree): 0.253021
Internal energy at 0 K (Hartree): -353.601497
Internal energy at 298.15 K (Hartree): -353.59138
Enthalpy at 298.15 K (Hartree): -353.590436
Free energy at 298.15 K (Hartree): -353.635643
Heat capacity at 298.15 K (cal/mol K): 39.968
Atomization energy at 0 K (kcal/mol): -2494.746743215
Atomization energy at 298.15 K (kcal/mol): -2512.3948063311
Atomization enthalpy at 298.15 K (kcal/mol): -2527.807682389
Atomization free energy at 298.15 K (kcal/mol): -2313.6909439361