Molecule SMILES: OC1C=CC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.33294, 1.57727, 1.11965
Dipole moment mu (Debye): 2.893
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1018.2219
Zero-point vibrational energy (Hartree): 0.116078
Internal energy at 0 K (Hartree): -416.817069
Internal energy at 298.15 K (Hartree): -416.810173
Enthalpy at 298.15 K (Hartree): -416.809229
Free energy at 298.15 K (Hartree): -416.848308
Heat capacity at 298.15 K (cal/mol K): 27.084
Atomization energy at 0 K (kcal/mol): -1570.3400174821
Atomization energy at 298.15 K (kcal/mol): -1579.3447716321
Atomization enthalpy at 298.15 K (kcal/mol): -1587.64169563
Atomization free energy at 298.15 K (kcal/mol): -1466.8135826621