Molecule SMILES: CC1=NC(=N)C(N)=NO1
Rotational constants A, B, C (GHz): 3.29733, 1.4465, 1.01226
Dipole moment mu (Debye): 0.6133
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1118.466
Zero-point vibrational energy (Hartree): 0.112881
Internal energy at 0 K (Hartree): -450.131705
Internal energy at 298.15 K (Hartree): -450.123349
Enthalpy at 298.15 K (Hartree): -450.122405
Free energy at 298.15 K (Hartree): -450.164897
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1470.225976604
Atomization energy at 298.15 K (kcal/mol): -1478.313312596
Atomization enthalpy at 298.15 K (kcal/mol): -1486.610236594
Atomization free energy at 298.15 K (kcal/mol): -1367.308853023