Molecule SMILES: OCCC(O)C1CN1
Rotational constants A, B, C (GHz): 4.63134, 0.94517, 0.83351
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1364.2748
Zero-point vibrational energy (Hartree): 0.164384
Internal energy at 0 K (Hartree): -402.157163
Internal energy at 298.15 K (Hartree): -402.147773
Enthalpy at 298.15 K (Hartree): -402.146829
Free energy at 298.15 K (Hartree): -402.191931
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1698.8431930291
Atomization energy at 298.15 K (kcal/mol): -1709.8365232
Atomization enthalpy at 298.15 K (kcal/mol): -1720.506058727
Atomization free energy at 298.15 K (kcal/mol): -1573.283034692