Molecule SMILES: C1OC1C1=NC=NC=C1
Rotational constants A, B, C (GHz): 4.65302, 1.15579, 0.98621
Dipole moment mu (Debye): 1.7582
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1149.6276
Zero-point vibrational energy (Hartree): 0.115131
Internal energy at 0 K (Hartree): -416.835239
Internal energy at 298.15 K (Hartree): -416.82828
Enthalpy at 298.15 K (Hartree): -416.827336
Free energy at 298.15 K (Hartree): -416.867195
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1581.741856012
Atomization energy at 298.15 K (kcal/mol): -1590.707077095
Atomization enthalpy at 298.15 K (kcal/mol): -1599.004001093
Atomization free energy at 298.15 K (kcal/mol): -1478.665345145