Molecule SMILES: CCOCCC(=O)NC
Rotational constants A, B, C (GHz): 6.78389, 0.51101, 0.48726
Dipole moment mu (Debye): 2.6474
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 2306.6491
Zero-point vibrational energy (Hartree): 0.191662
Internal energy at 0 K (Hartree): -441.516061
Internal energy at 298.15 K (Hartree): -441.504487
Enthalpy at 298.15 K (Hartree): -441.503543
Free energy at 298.15 K (Hartree): -441.555264
Heat capacity at 298.15 K (cal/mol K): 38.688
Atomization energy at 0 K (kcal/mol): -2019.8642472491
Atomization energy at 298.15 K (kcal/mol): -2032.1533835051
Atomization enthalpy at 298.15 K (kcal/mol): -2044.601279538
Atomization free energy at 298.15 K (kcal/mol): -1874.5890111501