Molecule SMILES: CC(C#N)N1C=NN=N1
Rotational constants A, B, C (GHz): 3.46375, 1.24111, 1.01052
Dipole moment mu (Debye): 3.9745
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2972
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1122.5222
Zero-point vibrational energy (Hartree): 0.101592
Internal energy at 0 K (Hartree): -429.034511
Internal energy at 298.15 K (Hartree): -429.026592
Enthalpy at 298.15 K (Hartree): -429.025647
Free energy at 298.15 K (Hartree): -429.0682
Heat capacity at 298.15 K (cal/mol K): 27.537
Atomization energy at 0 K (kcal/mol): -1397.307548277
Atomization energy at 298.15 K (kcal/mol): -1404.780552958
Atomization enthalpy at 298.15 K (kcal/mol): -1412.483853442
Atomization free energy at 298.15 K (kcal/mol): -1301.335694308