Molecule SMILES: CCC(=O)CNCC=O
Rotational constants A, B, C (GHz): 2.858, 0.75089, 0.68541
Dipole moment mu (Debye): 2.7895
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1713.3669
Zero-point vibrational energy (Hartree): 0.167683
Internal energy at 0 K (Hartree): -440.299169
Internal energy at 298.15 K (Hartree): -440.288451
Enthalpy at 298.15 K (Hartree): -440.287506
Free energy at 298.15 K (Hartree): -440.337646
Heat capacity at 298.15 K (cal/mol K): 36.403
Atomization energy at 0 K (kcal/mol): -1884.1051851351
Atomization energy at 298.15 K (kcal/mol): -1895.154363607
Atomization enthalpy at 298.15 K (kcal/mol): -1906.415640121
Atomization free energy at 298.15 K (kcal/mol): -1751.745339274