Molecule SMILES: CC(=N)OCC(O)CO
Rotational constants A, B, C (GHz): 4.55535, 0.67309, 0.61153
Dipole moment mu (Debye): 3.6358
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1814.3168
Zero-point vibrational energy (Hartree): 0.168667
Internal energy at 0 K (Hartree): -477.425732
Internal energy at 298.15 K (Hartree): -477.415048
Enthalpy at 298.15 K (Hartree): -477.414104
Free energy at 298.15 K (Hartree): -477.462603
Heat capacity at 298.15 K (cal/mol K): 37.501
Atomization energy at 0 K (kcal/mol): -1826.848753939
Atomization energy at 298.15 K (kcal/mol): -1837.9186402081
Atomization enthalpy at 298.15 K (kcal/mol): -1849.180544231
Atomization free energy at 298.15 K (kcal/mol): -1693.2251049521