Molecule SMILES: N=C1NN=CC(=N1)C#N
Rotational constants A, B, C (GHz): 3.67144, 1.28905, 0.95407
Dipole moment mu (Debye): 2.7266
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.1191
HOMO-LUMO gap (Hartree): 0.1313
Electronic spatial extent r2 (Bohr^2): 1108.3924
Zero-point vibrational energy (Hartree): 0.079979
Internal energy at 0 K (Hartree): -427.857058
Internal energy at 298.15 K (Hartree): -427.84997
Enthalpy at 298.15 K (Hartree): -427.849026
Free energy at 298.15 K (Hartree): -427.889137
Heat capacity at 298.15 K (cal/mol K): 25.772
Atomization energy at 0 K (kcal/mol): -1286.296813614
Atomization energy at 298.15 K (kcal/mol): -1292.514172786
Atomization enthalpy at 298.15 K (kcal/mol): -1299.032108769
Atomization free energy at 298.15 K (kcal/mol): -1202.685631927