Molecule SMILES: COC(=N)CC(O)CO
Rotational constants A, B, C (GHz): 4.67839, 0.68895, 0.62549
Dipole moment mu (Debye): 2.1311
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1773.8232
Zero-point vibrational energy (Hartree): 0.169389
Internal energy at 0 K (Hartree): -477.420225
Internal energy at 298.15 K (Hartree): -477.409851
Enthalpy at 298.15 K (Hartree): -477.408907
Free energy at 298.15 K (Hartree): -477.456198
Heat capacity at 298.15 K (cal/mol K): 37.031
Atomization energy at 0 K (kcal/mol): -1823.3930618761
Atomization energy at 298.15 K (kcal/mol): -1834.6574759351
Atomization enthalpy at 298.15 K (kcal/mol): -1845.919379958
Atomization free energy at 298.15 K (kcal/mol): -1689.205909807