Molecule SMILES: CN=C(CC=O)NC=O
Rotational constants A, B, C (GHz): 1.8647, 1.24423, 0.76355
Dipole moment mu (Debye): 5.5636
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1430.3054
Zero-point vibrational energy (Hartree): 0.133093
Internal energy at 0 K (Hartree): -455.176602
Internal energy at 298.15 K (Hartree): -455.166613
Enthalpy at 298.15 K (Hartree): -455.165668
Free energy at 298.15 K (Hartree): -455.213093
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1658.931738102
Atomization energy at 298.15 K (kcal/mol): -1667.772084894
Atomization enthalpy at 298.15 K (kcal/mol): -1677.254373393
Atomization free energy at 298.15 K (kcal/mol): -1545.073995106