Molecule SMILES: N=C1OC(=O)ON=N1
Rotational constants A, B, C (GHz): 4.1377, 2.1458, 1.41301
Dipole moment mu (Debye): 2.9986
Isotropic polarizability alpha (Bohr^3): 50.57
HOMO energy (Hartree): -0.3201
LUMO energy (Hartree): -0.13
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 756.6112
Zero-point vibrational energy (Hartree): 0.046864
Internal energy at 0 K (Hartree): -466.623743
Internal energy at 298.15 K (Hartree): -466.617262
Enthalpy at 298.15 K (Hartree): -466.616318
Free energy at 298.15 K (Hartree): -466.656514
Heat capacity at 298.15 K (cal/mol K): 21.926
Atomization energy at 0 K (kcal/mol): -931.603626454
Atomization energy at 298.15 K (kcal/mol): -935.534970339
Atomization enthalpy at 298.15 K (kcal/mol): -940.274545816
Atomization free energy at 298.15 K (kcal/mol): -870.772903994