Molecule SMILES: NC1=NCC2NC12C#N
Rotational constants A, B, C (GHz): 2.58332, 1.70275, 1.18782
Dipole moment mu (Debye): 1.4489
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1014.1969
Zero-point vibrational energy (Hartree): 0.11496
Internal energy at 0 K (Hartree): -412.988985
Internal energy at 298.15 K (Hartree): -412.981358
Enthalpy at 298.15 K (Hartree): -412.980413
Free energy at 298.15 K (Hartree): -413.020907
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1517.343744887
Atomization energy at 298.15 K (kcal/mol): -1525.889162449
Atomization enthalpy at 298.15 K (kcal/mol): -1534.185458938
Atomization free energy at 298.15 K (kcal/mol): -1413.885708548