Molecule SMILES: CC(O)C(N)C(O)C#N
Rotational constants A, B, C (GHz): 2.01462, 1.33761, 1.07935
Dipole moment mu (Debye): 4.2184
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1220.7982
Zero-point vibrational energy (Hartree): 0.158185
Internal energy at 0 K (Hartree): -456.343482
Internal energy at 298.15 K (Hartree): -456.333323
Enthalpy at 298.15 K (Hartree): -456.332379
Free energy at 298.15 K (Hartree): -456.378499
Heat capacity at 298.15 K (cal/mol K): 37.334
Atomization energy at 0 K (kcal/mol): -1763.307820108
Atomization energy at 298.15 K (kcal/mol): -1773.8185958581
Atomization enthalpy at 298.15 K (kcal/mol): -1784.4875038761
Atomization free energy at 298.15 K (kcal/mol): -1635.154167074