Molecule SMILES: CN(C=N)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.42727, 0.90848, 0.75746
Dipole moment mu (Debye): 4.4831
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1419.8703
Zero-point vibrational energy (Hartree): 0.123808
Internal energy at 0 K (Hartree): -471.258764
Internal energy at 298.15 K (Hartree): -471.249355
Enthalpy at 298.15 K (Hartree): -471.24841
Free energy at 298.15 K (Hartree): -471.294155
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1561.884961216
Atomization energy at 298.15 K (kcal/mol): -1570.200082975
Atomization enthalpy at 298.15 K (kcal/mol): -1579.089375469
Atomization free energy at 298.15 K (kcal/mol): -1453.714332287