Molecule SMILES: NC(C#N)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.27385, 1.22121, 0.98157
Dipole moment mu (Debye): 3.5861
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1163.0915
Zero-point vibrational energy (Hartree): 0.115397
Internal energy at 0 K (Hartree): -413.006724
Internal energy at 298.15 K (Hartree): -412.998581
Enthalpy at 298.15 K (Hartree): -412.997637
Free energy at 298.15 K (Hartree): -413.04038
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1528.475127038
Atomization energy at 298.15 K (kcal/mol): -1536.696749956
Atomization enthalpy at 298.15 K (kcal/mol): -1544.993673954
Atomization free energy at 298.15 K (kcal/mol): -1426.105191305