Molecule SMILES: NC1=C2C(O)CN2N=N1
Rotational constants A, B, C (GHz): 2.87976, 1.53384, 1.05094
Dipole moment mu (Debye): 5.0739
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1083.3944
Zero-point vibrational energy (Hartree): 0.114345
Internal energy at 0 K (Hartree): -450.071612
Internal energy at 298.15 K (Hartree): -450.063856
Enthalpy at 298.15 K (Hartree): -450.062912
Free energy at 298.15 K (Hartree): -450.103973
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1432.5170782671
Atomization energy at 298.15 K (kcal/mol): -1440.980919659
Atomization enthalpy at 298.15 K (kcal/mol): -1449.277843657
Atomization free energy at 298.15 K (kcal/mol): -1329.078494707