Molecule SMILES: c1c(c(c(o1)O)N)CO
Rotational constants A, B, C (GHz): 3.17556, 1.1661, 0.86921
Dipole moment mu (Debye): 1.8592
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1261.5413
Zero-point vibrational energy (Hartree): 0.123754
Internal energy at 0 K (Hartree): -475.029258
Internal energy at 298.15 K (Hartree): -475.020033
Enthalpy at 298.15 K (Hartree): -475.019088
Free energy at 298.15 K (Hartree): -475.063382
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1578.7429905011
Atomization energy at 298.15 K (kcal/mol): -1587.174201425
Atomization enthalpy at 298.15 K (kcal/mol): -1596.063493919
Atomization free energy at 298.15 K (kcal/mol): -1470.137497835