Molecule SMILES: N=C(C#N)N1CC1
Rotational constants A, B, C (GHz): 4.89733, 2.25858, 1.62341
Dipole moment mu (Debye): 5.2724
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 720.2612
Zero-point vibrational energy (Hartree): 0.090591
Internal energy at 0 K (Hartree): -319.533364
Internal energy at 298.15 K (Hartree): -319.526791
Enthalpy at 298.15 K (Hartree): -319.525847
Free energy at 298.15 K (Hartree): -319.564171
Heat capacity at 298.15 K (cal/mol K): 22.907
Atomization energy at 0 K (kcal/mol): -1188.080359952
Atomization energy at 298.15 K (kcal/mol): -1194.620886259
Atomization enthalpy at 298.15 K (kcal/mol): -1201.14007726
Atomization free energy at 298.15 K (kcal/mol): -1109.170475693