Molecule SMILES: CC1CCCC(C)(C)C1
Rotational constants A, B, C (GHz): 2.25883, 1.26981, 1.03169
Dipole moment mu (Debye): 0.1056
Isotropic polarizability alpha (Bohr^3): 95.49
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.36
Electronic spatial extent r2 (Bohr^2): 1372.3077
Zero-point vibrational energy (Hartree): 0.252975
Internal energy at 0 K (Hartree): -353.597713
Internal energy at 298.15 K (Hartree): -353.587755
Enthalpy at 298.15 K (Hartree): -353.586811
Free energy at 298.15 K (Hartree): -353.63135
Heat capacity at 298.15 K (cal/mol K): 40.202
Atomization energy at 0 K (kcal/mol): -2492.372249159
Atomization energy at 298.15 K (kcal/mol): -2510.1200862061
Atomization enthalpy at 298.15 K (kcal/mol): -2525.532962264
Atomization free energy at 298.15 K (kcal/mol): -2310.9970477991