Molecule SMILES: COC=NCC(O)CO
Rotational constants A, B, C (GHz): 5.82141, 0.53504, 0.51729
Dipole moment mu (Debye): 5.0908
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 2128.7908
Zero-point vibrational energy (Hartree): 0.168348
Internal energy at 0 K (Hartree): -477.405663
Internal energy at 298.15 K (Hartree): -477.394844
Enthalpy at 298.15 K (Hartree): -477.3939
Free energy at 298.15 K (Hartree): -477.443082
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -1814.2552758181
Atomization energy at 298.15 K (kcal/mol): -1825.240448372
Atomization enthalpy at 298.15 K (kcal/mol): -1836.502352395
Atomization free energy at 298.15 K (kcal/mol): -1680.9755017631