Molecule SMILES: CC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.07872, 1.99477, 1.35072
Dipole moment mu (Debye): 3.1236
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 855.1624
Zero-point vibrational energy (Hartree): 0.096244
Internal energy at 0 K (Hartree): -394.819257
Internal energy at 298.15 K (Hartree): -394.812413
Enthalpy at 298.15 K (Hartree): -394.811469
Free energy at 298.15 K (Hartree): -394.850643
Heat capacity at 298.15 K (cal/mol K): 24.707
Atomization energy at 0 K (kcal/mol): -1326.956886778
Atomization energy at 298.15 K (kcal/mol): -1334.21591089
Atomization enthalpy at 298.15 K (kcal/mol): -1341.327470387
Atomization free energy at 298.15 K (kcal/mol): -1239.027188153