Molecule SMILES: CC1CCC2C3CC1C23
Rotational constants A, B, C (GHz): 2.66139, 1.65951, 1.27859
Dipole moment mu (Debye): 0.2115
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1098.6544
Zero-point vibrational energy (Hartree): 0.209338
Internal energy at 0 K (Hartree): -351.147534
Internal energy at 298.15 K (Hartree): -351.139819
Enthalpy at 298.15 K (Hartree): -351.138874
Free energy at 298.15 K (Hartree): -351.179193
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -2210.5661148761
Atomization energy at 298.15 K (kcal/mol): -2226.1672436341
Atomization enthalpy at 298.15 K (kcal/mol): -2239.207508163
Atomization free energy at 298.15 K (kcal/mol): -2054.6916242581