Molecule SMILES: N=C1NC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.87327, 2.00606, 1.32158
Dipole moment mu (Debye): 2.387
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 847.7646
Zero-point vibrational energy (Hartree): 0.099168
Internal energy at 0 K (Hartree): -394.857481
Internal energy at 298.15 K (Hartree): -394.851096
Enthalpy at 298.15 K (Hartree): -394.850152
Free energy at 298.15 K (Hartree): -394.888044
Heat capacity at 298.15 K (cal/mol K): 24.51
Atomization energy at 0 K (kcal/mol): -1350.942790794
Atomization energy at 298.15 K (kcal/mol): -1358.489841537
Atomization enthalpy at 298.15 K (kcal/mol): -1365.601401034
Atomization free energy at 298.15 K (kcal/mol): -1262.496652262