Molecule SMILES: CCCC(=O)NCCO
Rotational constants A, B, C (GHz): 4.01957, 0.60739, 0.54865
Dipole moment mu (Debye): 3.5031
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 2071.3577
Zero-point vibrational energy (Hartree): 0.192667
Internal energy at 0 K (Hartree): -441.5231
Internal energy at 298.15 K (Hartree): -441.511924
Enthalpy at 298.15 K (Hartree): -441.51098
Free energy at 298.15 K (Hartree): -441.561417
Heat capacity at 298.15 K (cal/mol K): 38.707
Atomization energy at 0 K (kcal/mol): -2024.2812831
Atomization energy at 298.15 K (kcal/mol): -2036.8201679381
Atomization enthalpy at 298.15 K (kcal/mol): -2049.2680639711
Atomization free energy at 298.15 K (kcal/mol): -1878.4500740271