Molecule SMILES: OC1C=CC2=C1NN=C2
Rotational constants A, B, C (GHz): 3.28226, 1.60787, 1.1307
Dipole moment mu (Debye): 1.3386
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1012.3077
Zero-point vibrational energy (Hartree): 0.11617
Internal energy at 0 K (Hartree): -416.815956
Internal energy at 298.15 K (Hartree): -416.809078
Enthalpy at 298.15 K (Hartree): -416.808134
Free energy at 298.15 K (Hartree): -416.847218
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1569.6415999651
Atomization energy at 298.15 K (kcal/mol): -1578.657649277
Atomization enthalpy at 298.15 K (kcal/mol): -1586.954573275
Atomization free energy at 298.15 K (kcal/mol): -1466.1295978521