Molecule SMILES: N=C(C#N)N1CCN=C1
Rotational constants A, B, C (GHz): 3.39765, 1.25408, 0.92654
Dipole moment mu (Debye): 3.0944
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1178.5668
Zero-point vibrational energy (Hartree): 0.114415
Internal energy at 0 K (Hartree): -413.005142
Internal energy at 298.15 K (Hartree): -412.99697
Enthalpy at 298.15 K (Hartree): -412.996026
Free energy at 298.15 K (Hartree): -413.039303
Heat capacity at 298.15 K (cal/mol K): 28.49
Atomization energy at 0 K (kcal/mol): -1527.4824078
Atomization energy at 298.15 K (kcal/mol): -1535.685832957
Atomization enthalpy at 298.15 K (kcal/mol): -1543.982756955
Atomization free energy at 298.15 K (kcal/mol): -1425.429364112