Molecule SMILES: CC1=NC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.20784, 1.34998, 0.95577
Dipole moment mu (Debye): 2.8863
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 1124.2571
Zero-point vibrational energy (Hartree): 0.076825
Internal energy at 0 K (Hartree): -468.836539
Internal energy at 298.15 K (Hartree): -468.828896
Enthalpy at 298.15 K (Hartree): -468.827952
Free energy at 298.15 K (Hartree): -468.869076
Heat capacity at 298.15 K (cal/mol K): 26.951
Atomization energy at 0 K (kcal/mol): -1297.6202135191
Atomization energy at 298.15 K (kcal/mol): -1303.489305196
Atomization enthalpy at 298.15 K (kcal/mol): -1310.007241179
Atomization free energy at 298.15 K (kcal/mol): -1214.400597448