Molecule SMILES: N=C1C=CNC(C=O)=N1
Rotational constants A, B, C (GHz): 3.06726, 1.36203, 0.9432
Dipole moment mu (Debye): 6.4782
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1312
Electronic spatial extent r2 (Bohr^2): 1148.943
Zero-point vibrational energy (Hartree): 0.102384
Internal energy at 0 K (Hartree): -432.902323
Internal energy at 298.15 K (Hartree): -432.894739
Enthalpy at 298.15 K (Hartree): -432.893795
Free energy at 298.15 K (Hartree): -432.934852
Heat capacity at 298.15 K (cal/mol K): 27.83
Atomization energy at 0 K (kcal/mol): -1475.2334984241
Atomization energy at 298.15 K (kcal/mol): -1482.9173461291
Atomization enthalpy at 298.15 K (kcal/mol): -1490.621274122
Atomization free energy at 298.15 K (kcal/mol): -1378.893924181