Molecule SMILES: CN1C=NC(OC=N)=C1
Rotational constants A, B, C (GHz): 7.11428, 0.83977, 0.75469
Dipole moment mu (Debye): 5.3113
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1459.5627
Zero-point vibrational energy (Hartree): 0.125159
Internal energy at 0 K (Hartree): -434.09759
Internal energy at 298.15 K (Hartree): -434.088954
Enthalpy at 298.15 K (Hartree): -434.08801
Free energy at 298.15 K (Hartree): -434.132776
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1597.422678413
Atomization energy at 298.15 K (kcal/mol): -1606.223492138
Atomization enthalpy at 298.15 K (kcal/mol): -1615.113412141
Atomization free energy at 298.15 K (kcal/mol): -1489.379433811