Molecule SMILES: CC1=NC(O)=NOC1=N
Rotational constants A, B, C (GHz): 3.05831, 1.49799, 1.01168
Dipole moment mu (Debye): 0.3729
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1093.7777
Zero-point vibrational energy (Hartree): 0.100403
Internal energy at 0 K (Hartree): -469.994593
Internal energy at 298.15 K (Hartree): -469.986743
Enthalpy at 298.15 K (Hartree): -469.985799
Free energy at 298.15 K (Hartree): -470.027234
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1396.457901091
Atomization energy at 298.15 K (kcal/mol): -1403.974203893
Atomization enthalpy at 298.15 K (kcal/mol): -1411.678131886
Atomization free energy at 298.15 K (kcal/mol): -1299.932584184