Molecule SMILES: CC(C#N)N1N=CN=N1
Rotational constants A, B, C (GHz): 3.32066, 1.21628, 1.10278
Dipole moment mu (Debye): 3.8731
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.3044
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1105.4794
Zero-point vibrational energy (Hartree): 0.102109
Internal energy at 0 K (Hartree): -429.038494
Internal energy at 298.15 K (Hartree): -429.03062
Enthalpy at 298.15 K (Hartree): -429.029676
Free energy at 298.15 K (Hartree): -429.072375
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1399.806916624
Atomization energy at 298.15 K (kcal/mol): -1407.30815921
Atomization enthalpy at 298.15 K (kcal/mol): -1415.012087203
Atomization free energy at 298.15 K (kcal/mol): -1303.955544383