Molecule SMILES: NC1=NOC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.28042, 1.4787, 1.01996
Dipole moment mu (Debye): 4.3988
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1057.7761
Zero-point vibrational energy (Hartree): 0.090524
Internal energy at 0 K (Hartree): -486.083713
Internal energy at 298.15 K (Hartree): -486.076144
Enthalpy at 298.15 K (Hartree): -486.0752
Free energy at 298.15 K (Hartree): -486.115823
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1303.777331827
Atomization energy at 298.15 K (kcal/mol): -1310.580784405
Atomization enthalpy at 298.15 K (kcal/mol): -1317.691716393
Atomization free energy at 298.15 K (kcal/mol): -1213.296181608