Molecule SMILES: CCCOC(=O)NCC
Rotational constants A, B, C (GHz): 5.4262, 0.57815, 0.55633
Dipole moment mu (Debye): 2.3562
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 2114.7258
Zero-point vibrational energy (Hartree): 0.192435
Internal energy at 0 K (Hartree): -441.542561
Internal energy at 298.15 K (Hartree): -441.531277
Enthalpy at 298.15 K (Hartree): -441.530332
Free energy at 298.15 K (Hartree): -441.581423
Heat capacity at 298.15 K (cal/mol K): 38.461
Atomization energy at 0 K (kcal/mol): -2036.4932357491
Atomization energy at 298.15 K (kcal/mol): -2048.964349615
Atomization enthalpy at 298.15 K (kcal/mol): -2061.411618139
Atomization free energy at 298.15 K (kcal/mol): -1891.004019081