Molecule SMILES: NC1=CC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.41414, 1.28598, 0.93495
Dipole moment mu (Debye): 5.1586
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1234
Electronic spatial extent r2 (Bohr^2): 1127.5351
Zero-point vibrational energy (Hartree): 0.077424
Internal energy at 0 K (Hartree): -468.82305
Internal energy at 298.15 K (Hartree): -468.815355
Enthalpy at 298.15 K (Hartree): -468.814411
Free energy at 298.15 K (Hartree): -468.855321
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1289.1557446181
Atomization energy at 298.15 K (kcal/mol): -1294.992205827
Atomization enthalpy at 298.15 K (kcal/mol): -1301.5101418101
Atomization free energy at 298.15 K (kcal/mol): -1205.769211153