Molecule SMILES: CC1=C(N)ON=NC1=N
Rotational constants A, B, C (GHz): 2.33325, 1.86701, 1.04531
Dipole moment mu (Debye): 3.4312
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1367
Electronic spatial extent r2 (Bohr^2): 1073.6294
Zero-point vibrational energy (Hartree): 0.110432
Internal energy at 0 K (Hartree): -450.093591
Internal energy at 298.15 K (Hartree): -450.084543
Enthalpy at 298.15 K (Hartree): -450.083599
Free energy at 298.15 K (Hartree): -450.127843
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1446.309098578
Atomization energy at 298.15 K (kcal/mol): -1453.962198342
Atomization enthalpy at 298.15 K (kcal/mol): -1462.25912234
Atomization free energy at 298.15 K (kcal/mol): -1344.057134537