Molecule SMILES: N=C1OCC2=CC=NN12
Rotational constants A, B, C (GHz): 3.36052, 1.80963, 1.18504
Dipole moment mu (Debye): 4.5309
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 955.2363
Zero-point vibrational energy (Hartree): 0.104767
Internal energy at 0 K (Hartree): -432.896034
Internal energy at 298.15 K (Hartree): -432.889654
Enthalpy at 298.15 K (Hartree): -432.88871
Free energy at 298.15 K (Hartree): -432.926943
Heat capacity at 298.15 K (cal/mol K): 24.581
Atomization energy at 0 K (kcal/mol): -1471.287094323
Atomization energy at 298.15 K (kcal/mol): -1479.726462864
Atomization enthalpy at 298.15 K (kcal/mol): -1487.430390857
Atomization free energy at 298.15 K (kcal/mol): -1373.9309555