Molecule SMILES: N=CN1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.63068, 1.33945, 1.02257
Dipole moment mu (Debye): 3.0352
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1122.2184
Zero-point vibrational energy (Hartree): 0.088602
Internal energy at 0 K (Hartree): -411.76696
Internal energy at 298.15 K (Hartree): -411.758624
Enthalpy at 298.15 K (Hartree): -411.75768
Free energy at 298.15 K (Hartree): -411.80034
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1378.363679076
Atomization energy at 298.15 K (kcal/mol): -1384.687087269
Atomization enthalpy at 298.15 K (kcal/mol): -1391.798019257
Atomization free energy at 298.15 K (kcal/mol): -1289.191512631