Molecule SMILES: NC1=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 4.08758, 1.84877, 1.27328
Dipole moment mu (Debye): 3.192
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 873.952
Zero-point vibrational energy (Hartree): 0.097313
Internal energy at 0 K (Hartree): -394.849437
Internal energy at 298.15 K (Hartree): -394.842204
Enthalpy at 298.15 K (Hartree): -394.84126
Free energy at 298.15 K (Hartree): -394.880794
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1345.8951083981
Atomization energy at 298.15 K (kcal/mol): -1352.910031509
Atomization enthalpy at 298.15 K (kcal/mol): -1360.021591006
Atomization free energy at 298.15 K (kcal/mol): -1257.947212012