Molecule SMILES: NC1C(CC1C#N)C#N
Rotational constants A, B, C (GHz): 3.40331, 1.06299, 0.91216
Dipole moment mu (Debye): 3.0438
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1244.5385
Zero-point vibrational energy (Hartree): 0.125532
Internal energy at 0 K (Hartree): -396.94378
Internal energy at 298.15 K (Hartree): -396.93517
Enthalpy at 298.15 K (Hartree): -396.934226
Free energy at 298.15 K (Hartree): -396.97743
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1637.581371886
Atomization energy at 298.15 K (kcal/mol): -1646.3991283541
Atomization enthalpy at 298.15 K (kcal/mol): -1655.289048357
Atomization free energy at 298.15 K (kcal/mol): -1528.8302971321