Molecule SMILES: CC(CO)N=CNC=O
Rotational constants A, B, C (GHz): 3.28642, 0.73341, 0.69589
Dipole moment mu (Debye): 2.6203
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1672.3939
Zero-point vibrational energy (Hartree): 0.157974
Internal energy at 0 K (Hartree): -456.36987
Internal energy at 298.15 K (Hartree): -456.359778
Enthalpy at 298.15 K (Hartree): -456.358834
Free energy at 298.15 K (Hartree): -456.405989
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -1779.8665276
Atomization energy at 298.15 K (kcal/mol): -1790.4193464531
Atomization enthalpy at 298.15 K (kcal/mol): -1801.0882544711
Atomization free energy at 298.15 K (kcal/mol): -1652.404389484