Molecule SMILES: OCCC(CO)C1CN1
Rotational constants A, B, C (GHz): 2.27277, 0.95671, 0.71528
Dipole moment mu (Debye): 2.7471
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1589.4489
Zero-point vibrational energy (Hartree): 0.193344
Internal energy at 0 K (Hartree): -441.440918
Internal energy at 298.15 K (Hartree): -441.430317
Enthalpy at 298.15 K (Hartree): -441.429372
Free energy at 298.15 K (Hartree): -441.47712
Heat capacity at 298.15 K (cal/mol K): 37.911
Atomization energy at 0 K (kcal/mol): -1972.7113384621
Atomization energy at 298.15 K (kcal/mol): -1985.6110409751
Atomization enthalpy at 298.15 K (kcal/mol): -1998.058309499
Atomization free energy at 298.15 K (kcal/mol): -1825.5529478541