Molecule SMILES: CCC(O)CCNC=O
Rotational constants A, B, C (GHz): 3.76356, 0.63073, 0.57205
Dipole moment mu (Debye): 3.7369
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1966.842
Zero-point vibrational energy (Hartree): 0.192415
Internal energy at 0 K (Hartree): -441.51697
Internal energy at 298.15 K (Hartree): -441.50588
Enthalpy at 298.15 K (Hartree): -441.504936
Free energy at 298.15 K (Hartree): -441.554555
Heat capacity at 298.15 K (cal/mol K): 38.858
Atomization energy at 0 K (kcal/mol): -2020.4346529301
Atomization energy at 298.15 K (kcal/mol): -2033.027503542
Atomization enthalpy at 298.15 K (kcal/mol): -2045.475399575
Atomization free energy at 298.15 K (kcal/mol): -1874.144107269