Molecule SMILES: CCC(O)C(C)C(N)=O
Rotational constants A, B, C (GHz): 2.74958, 1.00646, 0.78568
Dipole moment mu (Debye): 3.5235
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1498.5082
Zero-point vibrational energy (Hartree): 0.192613
Internal energy at 0 K (Hartree): -441.53
Internal energy at 298.15 K (Hartree): -441.519239
Enthalpy at 298.15 K (Hartree): -441.518295
Free energy at 298.15 K (Hartree): -441.566287
Heat capacity at 298.15 K (cal/mol K): 39.741
Atomization energy at 0 K (kcal/mol): -2028.6110952001
Atomization energy at 298.15 K (kcal/mol): -2041.4103962731
Atomization enthalpy at 298.15 K (kcal/mol): -2053.858292306
Atomization free energy at 298.15 K (kcal/mol): -1881.506042857