Molecule SMILES: CC(=O)NCCC=O
Rotational constants A, B, C (GHz): 6.47767, 0.81274, 0.77316
Dipole moment mu (Debye): 3.8405
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1444.2893
Zero-point vibrational energy (Hartree): 0.139605
Internal energy at 0 K (Hartree): -401.044791
Internal energy at 298.15 K (Hartree): -401.035108
Enthalpy at 298.15 K (Hartree): -401.034164
Free energy at 298.15 K (Hartree): -401.081561
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1628.671371595
Atomization energy at 298.15 K (kcal/mol): -1637.703736141
Atomization enthalpy at 298.15 K (kcal/mol): -1647.187279658
Atomization free energy at 298.15 K (kcal/mol): -1517.7384480481