Molecule SMILES: CCOC(=N)C(O)CO
Rotational constants A, B, C (GHz): 2.73238, 0.8938, 0.69709
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1621.9153
Zero-point vibrational energy (Hartree): 0.169115
Internal energy at 0 K (Hartree): -477.423877
Internal energy at 298.15 K (Hartree): -477.41343
Enthalpy at 298.15 K (Hartree): -477.412486
Free energy at 298.15 K (Hartree): -477.460116
Heat capacity at 298.15 K (cal/mol K): 37.234
Atomization energy at 0 K (kcal/mol): -1825.6847247441
Atomization energy at 298.15 K (kcal/mol): -1836.9033306461
Atomization enthalpy at 298.15 K (kcal/mol): -1848.1652346691
Atomization free energy at 298.15 K (kcal/mol): -1691.664490069