Molecule SMILES: c1c(c(c([nH]1)CO)O)N
Rotational constants A, B, C (GHz): 3.16082, 1.16465, 0.89301
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1269.7773
Zero-point vibrational energy (Hartree): 0.136902
Internal energy at 0 K (Hartree): -455.161745
Internal energy at 298.15 K (Hartree): -455.152498
Enthalpy at 298.15 K (Hartree): -455.151553
Free energy at 298.15 K (Hartree): -455.196004
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -1649.608836889
Atomization energy at 298.15 K (kcal/mol): -1658.914795359
Atomization enthalpy at 298.15 K (kcal/mol): -1668.397083858
Atomization free energy at 298.15 K (kcal/mol): -1534.350493805