Molecule SMILES: CC(=O)CCNC=O
Rotational constants A, B, C (GHz): 4.51959, 0.9566, 0.86379
Dipole moment mu (Debye): 3.361
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1325.0541
Zero-point vibrational energy (Hartree): 0.139817
Internal energy at 0 K (Hartree): -401.049424
Internal energy at 298.15 K (Hartree): -401.039918
Enthalpy at 298.15 K (Hartree): -401.038974
Free energy at 298.15 K (Hartree): -401.085334
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1631.578620792
Atomization energy at 298.15 K (kcal/mol): -1640.722054431
Atomization enthalpy at 298.15 K (kcal/mol): -1650.205597948
Atomization free energy at 298.15 K (kcal/mol): -1520.106039505