Molecule SMILES: CN1C(=N)OC=NC1=N
Rotational constants A, B, C (GHz): 2.45287, 2.01786, 1.11481
Dipole moment mu (Debye): 2.3121
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1016.6483
Zero-point vibrational energy (Hartree): 0.114682
Internal energy at 0 K (Hartree): -450.165915
Internal energy at 298.15 K (Hartree): -450.158004
Enthalpy at 298.15 K (Hartree): -450.15706
Free energy at 298.15 K (Hartree): -450.199341
Heat capacity at 298.15 K (cal/mol K): 28.564
Atomization energy at 0 K (kcal/mol): -1491.693059494
Atomization energy at 298.15 K (kcal/mol): -1500.059636991
Atomization enthalpy at 298.15 K (kcal/mol): -1508.356560989
Atomization free energy at 298.15 K (kcal/mol): -1388.922773019