Molecule SMILES: CC(C#N)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.29279, 1.23177, 0.96226
Dipole moment mu (Debye): 4.062
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1170.1552
Zero-point vibrational energy (Hartree): 0.114117
Internal energy at 0 K (Hartree): -413.002174
Internal energy at 298.15 K (Hartree): -412.994063
Enthalpy at 298.15 K (Hartree): -412.993118
Free energy at 298.15 K (Hartree): -413.036429
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1525.6199610881
Atomization energy at 298.15 K (kcal/mol): -1533.861664294
Atomization enthalpy at 298.15 K (kcal/mol): -1542.157960783
Atomization free energy at 298.15 K (kcal/mol): -1423.625903246