Molecule SMILES: CC1=C(O)N=NOC1=N
Rotational constants A, B, C (GHz): 2.35618, 1.91112, 1.06207
Dipole moment mu (Debye): 2.2038
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1042.855
Zero-point vibrational energy (Hartree): 0.099549
Internal energy at 0 K (Hartree): -469.974928
Internal energy at 298.15 K (Hartree): -469.966862
Enthalpy at 298.15 K (Hartree): -469.965918
Free energy at 298.15 K (Hartree): -470.007692
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1384.117936606
Atomization energy at 298.15 K (kcal/mol): -1391.498697464
Atomization enthalpy at 298.15 K (kcal/mol): -1399.2026254571
Atomization free energy at 298.15 K (kcal/mol): -1287.6698033061