Molecule SMILES: N=C1NC(=O)C=C1
Rotational constants A, B, C (GHz): 6.83462, 2.33617, 1.74105
Dipole moment mu (Debye): 1.033
Isotropic polarizability alpha (Bohr^3): 56.76
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 652.7378
Zero-point vibrational energy (Hartree): 0.080633
Internal energy at 0 K (Hartree): -339.490841
Internal energy at 298.15 K (Hartree): -339.485274
Enthalpy at 298.15 K (Hartree): -339.484329
Free energy at 298.15 K (Hartree): -339.52016
Heat capacity at 298.15 K (cal/mol K): 20.745
Atomization energy at 0 K (kcal/mol): -1173.66773324
Atomization energy at 298.15 K (kcal/mol): -1179.950980857
Atomization enthalpy at 298.15 K (kcal/mol): -1185.876548344
Atomization free energy at 298.15 K (kcal/mol): -1100.561679722