Molecule SMILES: OC(C=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.50212, 0.94609, 0.84946
Dipole moment mu (Debye): 2.4079
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1324.6162
Zero-point vibrational energy (Hartree): 0.111593
Internal energy at 0 K (Hartree): -491.119221
Internal energy at 298.15 K (Hartree): -491.110431
Enthalpy at 298.15 K (Hartree): -491.109487
Free energy at 298.15 K (Hartree): -491.153683
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1486.591411324
Atomization energy at 298.15 K (kcal/mol): -1494.40640841
Atomization enthalpy at 298.15 K (kcal/mol): -1502.703332408
Atomization free energy at 298.15 K (kcal/mol): -1384.5753906671