Molecule SMILES: N=C1NC=CC(=O)N=C1
Rotational constants A, B, C (GHz): 3.21406, 1.43439, 1.05889
Dipole moment mu (Debye): 4.1556
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1068.1205
Zero-point vibrational energy (Hartree): 0.103308
Internal energy at 0 K (Hartree): -432.896569
Internal energy at 298.15 K (Hartree): -432.889278
Enthalpy at 298.15 K (Hartree): -432.888333
Free energy at 298.15 K (Hartree): -432.928792
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1471.622811638
Atomization energy at 298.15 K (kcal/mol): -1479.49051948
Atomization enthalpy at 298.15 K (kcal/mol): -1487.193819964
Atomization free energy at 298.15 K (kcal/mol): -1375.091219641