Molecule SMILES: N=C1C=NN(C=O)N=C1
Rotational constants A, B, C (GHz): 5.3118, 1.11836, 0.92385
Dipole moment mu (Debye): 3.3108
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1157.8622
Zero-point vibrational energy (Hartree): 0.090589
Internal energy at 0 K (Hartree): -448.916513
Internal energy at 298.15 K (Hartree): -448.909426
Enthalpy at 298.15 K (Hartree): -448.908482
Free energy at 298.15 K (Hartree): -448.948443
Heat capacity at 298.15 K (cal/mol K): 26.012
Atomization energy at 0 K (kcal/mol): -1335.53367979
Atomization energy at 298.15 K (kcal/mol): -1342.640219215
Atomization enthalpy at 298.15 K (kcal/mol): -1349.751151203
Atomization free energy at 298.15 K (kcal/mol): -1245.195601623