Molecule SMILES: NC12C(C#N)C1N1CC21
Rotational constants A, B, C (GHz): 2.49219, 1.65625, 1.23751
Dipole moment mu (Debye): 3.6013
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1020.1793
Zero-point vibrational energy (Hartree): 0.124696
Internal energy at 0 K (Hartree): -396.835732
Internal energy at 298.15 K (Hartree): -396.827907
Enthalpy at 298.15 K (Hartree): -396.826963
Free energy at 298.15 K (Hartree): -396.867857
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1569.780279454
Atomization energy at 298.15 K (kcal/mol): -1579.090630487
Atomization enthalpy at 298.15 K (kcal/mol): -1587.98055049
Atomization free energy at 298.15 K (kcal/mol): -1460.072253475