Molecule SMILES: CC(O)CCNC(C)=O
Rotational constants A, B, C (GHz): 3.97492, 0.63598, 0.59315
Dipole moment mu (Debye): 3.6674
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1944.2427
Zero-point vibrational energy (Hartree): 0.191478
Internal energy at 0 K (Hartree): -441.527019
Internal energy at 298.15 K (Hartree): -441.515531
Enthalpy at 298.15 K (Hartree): -441.514587
Free energy at 298.15 K (Hartree): -441.565663
Heat capacity at 298.15 K (cal/mol K): 39.922
Atomization energy at 0 K (kcal/mol): -2026.740490871
Atomization energy at 298.15 K (kcal/mol): -2039.083592901
Atomization enthalpy at 298.15 K (kcal/mol): -2051.531488934
Atomization free energy at 298.15 K (kcal/mol): -1881.1144772411