Molecule SMILES: CCOC(=NC)CO
Rotational constants A, B, C (GHz): 2.48153, 1.43804, 0.93937
Dipole moment mu (Debye): 1.3572
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1264.1303
Zero-point vibrational energy (Hartree): 0.162813
Internal energy at 0 K (Hartree): -402.198001
Internal energy at 298.15 K (Hartree): -402.187879
Enthalpy at 298.15 K (Hartree): -402.186934
Free energy at 298.15 K (Hartree): -402.234221
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1724.469405571
Atomization energy at 298.15 K (kcal/mol): -1735.003399154
Atomization enthalpy at 298.15 K (kcal/mol): -1745.672307172
Atomization free energy at 298.15 K (kcal/mol): -1599.820390302