Molecule SMILES: CC(=N)OC(=O)CCO
Rotational constants A, B, C (GHz): 4.65148, 0.70337, 0.61797
Dipole moment mu (Debye): 2.4339
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1760.9646
Zero-point vibrational energy (Hartree): 0.144455
Internal energy at 0 K (Hartree): -476.260719
Internal energy at 298.15 K (Hartree): -476.250308
Enthalpy at 298.15 K (Hartree): -476.249364
Free energy at 298.15 K (Hartree): -476.297723
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -1723.644231236
Atomization energy at 298.15 K (kcal/mol): -1733.108321974
Atomization enthalpy at 298.15 K (kcal/mol): -1743.184233987
Atomization free energy at 298.15 K (kcal/mol): -1603.475002718