Molecule SMILES: CCNC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 1.98458, 1.15602, 0.83131
Dipole moment mu (Debye): 3.0659
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1430.0944
Zero-point vibrational energy (Hartree): 0.157564
Internal energy at 0 K (Hartree): -456.383618
Internal energy at 298.15 K (Hartree): -456.373378
Enthalpy at 298.15 K (Hartree): -456.372433
Free energy at 298.15 K (Hartree): -456.419819
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1788.4935213321
Atomization energy at 298.15 K (kcal/mol): -1798.953468853
Atomization enthalpy at 298.15 K (kcal/mol): -1809.621749362
Atomization free energy at 298.15 K (kcal/mol): -1661.082838954