Molecule SMILES: C1CC1(CCC#N)C#N
Rotational constants A, B, C (GHz): 2.94767, 0.91371, 0.76356
Dipole moment mu (Debye): 4.6016
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.3019
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1457.1299
Zero-point vibrational energy (Hartree): 0.135861
Internal energy at 0 K (Hartree): -380.892959
Internal energy at 298.15 K (Hartree): -380.883918
Enthalpy at 298.15 K (Hartree): -380.882973
Free energy at 298.15 K (Hartree): -380.927585
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1754.2949083411
Atomization energy at 298.15 K (kcal/mol): -1763.7313886831
Atomization enthalpy at 298.15 K (kcal/mol): -1773.213677182
Atomization free energy at 298.15 K (kcal/mol): -1639.7789084041