Molecule SMILES: CN1CC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.08922, 1.56955, 1.00634
Dipole moment mu (Debye): 6.7957
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1169.6157
Zero-point vibrational energy (Hartree): 0.124166
Internal energy at 0 K (Hartree): -396.923104
Internal energy at 298.15 K (Hartree): -396.914374
Enthalpy at 298.15 K (Hartree): -396.91343
Free energy at 298.15 K (Hartree): -396.956952
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1624.606995802
Atomization energy at 298.15 K (kcal/mol): -1633.34945119
Atomization enthalpy at 298.15 K (kcal/mol): -1642.239371193
Atomization free energy at 298.15 K (kcal/mol): -1515.98016783