Molecule SMILES: c1c(c(oc1N)O)CO
Rotational constants A, B, C (GHz): 2.56837, 1.23199, 0.87426
Dipole moment mu (Debye): 3.6836
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1280.484
Zero-point vibrational energy (Hartree): 0.123479
Internal energy at 0 K (Hartree): -475.037
Internal energy at 298.15 K (Hartree): -475.027724
Enthalpy at 298.15 K (Hartree): -475.02678
Free energy at 298.15 K (Hartree): -475.071446
Heat capacity at 298.15 K (cal/mol K): 33.357
Atomization energy at 0 K (kcal/mol): -1583.601165179
Atomization energy at 298.15 K (kcal/mol): -1592.000373144
Atomization enthalpy at 298.15 K (kcal/mol): -1600.890293147
Atomization free energy at 298.15 K (kcal/mol): -1475.197730411