Molecule SMILES: c1c(oc(c1N)O)CO
Rotational constants A, B, C (GHz): 3.29274, 1.07288, 0.85527
Dipole moment mu (Debye): 1.8997
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1311.5723
Zero-point vibrational energy (Hartree): 0.123697
Internal energy at 0 K (Hartree): -475.03256
Internal energy at 298.15 K (Hartree): -475.023383
Enthalpy at 298.15 K (Hartree): -475.022439
Free energy at 298.15 K (Hartree): -475.066728
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1580.815025219
Atomization energy at 298.15 K (kcal/mol): -1589.276356575
Atomization enthalpy at 298.15 K (kcal/mol): -1598.1662765781
Atomization free energy at 298.15 K (kcal/mol): -1472.237142949