Molecule SMILES: N=C1NN=NC(C=O)=C1
Rotational constants A, B, C (GHz): 3.97426, 1.18913, 0.91527
Dipole moment mu (Debye): 3.5299
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.1027
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1163.1491
Zero-point vibrational energy (Hartree): 0.089913
Internal energy at 0 K (Hartree): -448.90588
Internal energy at 298.15 K (Hartree): -448.898544
Enthalpy at 298.15 K (Hartree): -448.8976
Free energy at 298.15 K (Hartree): -448.938138
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1328.861376593
Atomization energy at 298.15 K (kcal/mol): -1335.811666277
Atomization enthalpy at 298.15 K (kcal/mol): -1342.922598265
Atomization free energy at 298.15 K (kcal/mol): -1238.729121378