Molecule SMILES: NC(C#N)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.38886, 1.1147, 1.03752
Dipole moment mu (Debye): 2.7252
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1153.6219
Zero-point vibrational energy (Hartree): 0.104108
Internal energy at 0 K (Hartree): -429.049687
Internal energy at 298.15 K (Hartree): -429.041772
Enthalpy at 298.15 K (Hartree): -429.040828
Free energy at 298.15 K (Hartree): -429.083488
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1406.830624861
Atomization energy at 298.15 K (kcal/mol): -1414.306139578
Atomization enthalpy at 298.15 K (kcal/mol): -1422.010067571
Atomization free energy at 298.15 K (kcal/mol): -1310.9290519