Molecule SMILES: CN=C(N)NC(=N)C#N
Rotational constants A, B, C (GHz): 2.50531, 1.23665, 0.88974
Dipole moment mu (Debye): 4.8934
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1287.2706
Zero-point vibrational energy (Hartree): 0.124097
Internal energy at 0 K (Hartree): -430.263795
Internal energy at 298.15 K (Hartree): -430.25408
Enthalpy at 298.15 K (Hartree): -430.253136
Free energy at 298.15 K (Hartree): -430.299209
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1540.842701919
Atomization energy at 298.15 K (kcal/mol): -1548.965805924
Atomization enthalpy at 298.15 K (kcal/mol): -1557.855725927
Atomization free energy at 298.15 K (kcal/mol): -1432.582339203