Molecule SMILES: CN=C1NN=NC(O)=N1
Rotational constants A, B, C (GHz): 3.18005, 1.36572, 0.96107
Dipole moment mu (Debye): 1.1484
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1148.265
Zero-point vibrational energy (Hartree): 0.102117
Internal energy at 0 K (Hartree): -466.171379
Internal energy at 298.15 K (Hartree): -466.163521
Enthalpy at 298.15 K (Hartree): -466.162577
Free energy at 298.15 K (Hartree): -466.204403
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1346.517597326
Atomization energy at 298.15 K (kcal/mol): -1354.028252547
Atomization enthalpy at 298.15 K (kcal/mol): -1361.73218054
Atomization free energy at 298.15 K (kcal/mol): -1249.8724262