Molecule SMILES: c1c(c(c(o1)N)CO)O
Rotational constants A, B, C (GHz): 2.19896, 1.62648, 0.96222
Dipole moment mu (Debye): 1.5005
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1157.8251
Zero-point vibrational energy (Hartree): 0.123856
Internal energy at 0 K (Hartree): -475.033073
Internal energy at 298.15 K (Hartree): -475.023992
Enthalpy at 298.15 K (Hartree): -475.023047
Free energy at 298.15 K (Hartree): -475.066827
Heat capacity at 298.15 K (cal/mol K): 33.362
Atomization energy at 0 K (kcal/mol): -1581.1369373361
Atomization energy at 298.15 K (kcal/mol): -1589.658509556
Atomization enthalpy at 298.15 K (kcal/mol): -1598.54780205
Atomization free energy at 298.15 K (kcal/mol): -1472.29926634