Molecule SMILES: N=C1NN=CC=N1
Rotational constants A, B, C (GHz): 5.89971, 2.98118, 1.98045
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 592.686
Zero-point vibrational energy (Hartree): 0.081801
Internal energy at 0 K (Hartree): -335.61837
Internal energy at 298.15 K (Hartree): -335.613068
Enthalpy at 298.15 K (Hartree): -335.612123
Free energy at 298.15 K (Hartree): -335.647606
Heat capacity at 298.15 K (cal/mol K): 19.553
Atomization energy at 0 K (kcal/mol): -1092.818218662
Atomization energy at 298.15 K (kcal/mol): -1099.267128655
Atomization enthalpy at 298.15 K (kcal/mol): -1105.192696142
Atomization free energy at 298.15 K (kcal/mol): -1019.299891731