Molecule SMILES: C1CCC(CC1)C#N
Rotational constants A, B, C (GHz): 4.22655, 1.39069, 1.12077
Dipole moment mu (Debye): 4.3141
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.305
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1069.8179
Zero-point vibrational energy (Hartree): 0.168602
Internal energy at 0 K (Hartree): -327.974502
Internal energy at 298.15 K (Hartree): -327.967047
Enthalpy at 298.15 K (Hartree): -327.966103
Free energy at 298.15 K (Hartree): -328.006124
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1857.573477106
Atomization energy at 298.15 K (kcal/mol): -1869.78229221
Atomization enthalpy at 298.15 K (kcal/mol): -1880.451827737
Atomization free energy at 298.15 K (kcal/mol): -1730.551222799