Molecule SMILES: CC(=NCC=O)NC=O
Rotational constants A, B, C (GHz): 2.6001, 0.87592, 0.66571
Dipole moment mu (Debye): 6.4893
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1604.9434
Zero-point vibrational energy (Hartree): 0.131985
Internal energy at 0 K (Hartree): -455.172876
Internal energy at 298.15 K (Hartree): -455.16246
Enthalpy at 298.15 K (Hartree): -455.161516
Free energy at 298.15 K (Hartree): -455.211574
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1656.593639568
Atomization energy at 298.15 K (kcal/mol): -1665.166040017
Atomization enthalpy at 298.15 K (kcal/mol): -1674.648956025
Atomization free energy at 298.15 K (kcal/mol): -1544.120808935