Molecule SMILES: CN(C=NCCO)C=O
Rotational constants A, B, C (GHz): 4.79714, 0.63955, 0.58538
Dipole moment mu (Debye): 1.8868
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1850.4662
Zero-point vibrational energy (Hartree): 0.158079
Internal energy at 0 K (Hartree): -456.368203
Internal energy at 298.15 K (Hartree): -456.358096
Enthalpy at 298.15 K (Hartree): -456.357152
Free energy at 298.15 K (Hartree): -456.404369
Heat capacity at 298.15 K (cal/mol K): 35.046
Atomization energy at 0 K (kcal/mol): -1778.820470097
Atomization energy at 298.15 K (kcal/mol): -1789.363876315
Atomization enthalpy at 298.15 K (kcal/mol): -1800.032784333
Atomization free energy at 298.15 K (kcal/mol): -1651.387824904