Molecule SMILES: CCC(O)CC(N)=O
Rotational constants A, B, C (GHz): 4.58102, 1.01877, 0.88437
Dipole moment mu (Debye): 3.6513
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1313.677
Zero-point vibrational energy (Hartree): 0.16422
Internal energy at 0 K (Hartree): -402.243161
Internal energy at 298.15 K (Hartree): -402.233627
Enthalpy at 298.15 K (Hartree): -402.232683
Free energy at 298.15 K (Hartree): -402.277857
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -1752.8077120111
Atomization energy at 298.15 K (kcal/mol): -1763.710680886
Atomization enthalpy at 298.15 K (kcal/mol): -1774.380216413
Atomization free energy at 298.15 K (kcal/mol): -1627.202373026