Molecule SMILES: N=C(C#N)N1C2CC1C2
Rotational constants A, B, C (GHz): 3.27228, 1.33853, 1.11757
Dipole moment mu (Debye): 5.8298
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1088.9231
Zero-point vibrational energy (Hartree): 0.125376
Internal energy at 0 K (Hartree): -396.863135
Internal energy at 298.15 K (Hartree): -396.855612
Enthalpy at 298.15 K (Hartree): -396.854668
Free energy at 298.15 K (Hartree): -396.895615
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1586.975908581
Atomization energy at 298.15 K (kcal/mol): -1596.475767332
Atomization enthalpy at 298.15 K (kcal/mol): -1605.365687335
Atomization free energy at 298.15 K (kcal/mol): -1477.490648297