Molecule SMILES: N=C1CC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.32624, 1.31439, 0.94767
Dipole moment mu (Debye): 2.5133
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1110.8393
Zero-point vibrational energy (Hartree): 0.077683
Internal energy at 0 K (Hartree): -468.82968
Internal energy at 298.15 K (Hartree): -468.822292
Enthalpy at 298.15 K (Hartree): -468.821348
Free energy at 298.15 K (Hartree): -468.862221
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1293.316129288
Atomization energy at 298.15 K (kcal/mol): -1299.34523576
Atomization enthalpy at 298.15 K (kcal/mol): -1305.8631717431
Atomization free energy at 298.15 K (kcal/mol): -1210.099023253