Molecule SMILES: C1C(=O)NC(=N1)NC=O
Rotational constants A, B, C (GHz): 5.49222, 0.94341, 0.80915
Dipole moment mu (Debye): 4.6667
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1303.0828
Zero-point vibrational energy (Hartree): 0.101396
Internal energy at 0 K (Hartree): -470.07335
Internal energy at 298.15 K (Hartree): -470.065187
Enthalpy at 298.15 K (Hartree): -470.064243
Free energy at 298.15 K (Hartree): -470.107717
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1445.878627404
Atomization energy at 298.15 K (kcal/mol): -1453.198519889
Atomization enthalpy at 298.15 K (kcal/mol): -1460.902447882
Atomization free energy at 298.15 K (kcal/mol): -1350.436391031