Molecule SMILES: NC1C2CN(C2)C1C#N
Rotational constants A, B, C (GHz): 2.72339, 1.64705, 1.28915
Dipole moment mu (Debye): 3.7252
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1009.8635
Zero-point vibrational energy (Hartree): 0.150846
Internal energy at 0 K (Hartree): -398.095034
Internal energy at 298.15 K (Hartree): -398.087394
Enthalpy at 298.15 K (Hartree): -398.08645
Free energy at 298.15 K (Hartree): -398.126992
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1732.151998258
Atomization energy at 298.15 K (kcal/mol): -1743.3555439441
Atomization enthalpy at 298.15 K (kcal/mol): -1753.431455957
Atomization free energy at 298.15 K (kcal/mol): -1608.968216504