Molecule SMILES: c1c(c(c([nH]1)N)C=O)O
Rotational constants A, B, C (GHz): 2.48794, 1.63962, 0.98999
Dipole moment mu (Debye): 6.1391
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1109.026
Zero-point vibrational energy (Hartree): 0.11369
Internal energy at 0 K (Hartree): -453.99669
Internal energy at 298.15 K (Hartree): -453.988444
Enthalpy at 298.15 K (Hartree): -453.9875
Free energy at 298.15 K (Hartree): -454.029188
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1546.377958808
Atomization energy at 298.15 K (kcal/mol): -1554.534948299
Atomization enthalpy at 298.15 K (kcal/mol): -1562.831872297
Atomization free energy at 298.15 K (kcal/mol): -1443.385534147