Molecule SMILES: C1CC23CCC4C2C1C34
Rotational constants A, B, C (GHz): 3.5514, 1.7983, 1.43587
Dipole moment mu (Debye): 0.1057
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.1014
HOMO-LUMO gap (Hartree): 0.3735
Electronic spatial extent r2 (Bohr^2): 967.1226
Zero-point vibrational energy (Hartree): 0.187142
Internal energy at 0 K (Hartree): -349.937752
Internal energy at 298.15 K (Hartree): -349.931371
Enthalpy at 298.15 K (Hartree): -349.930426
Free energy at 298.15 K (Hartree): -349.968029
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -2079.268641752
Atomization energy at 298.15 K (kcal/mol): -2093.9297620281
Atomization enthalpy at 298.15 K (kcal/mol): -2105.784034547
Atomization free energy at 298.15 K (kcal/mol): -1935.8978954681