Molecule SMILES: Cc1c([nH]c(n1)O)CO
Rotational constants A, B, C (GHz): 2.27726, 1.37618, 0.88731
Dipole moment mu (Debye): 2.3834
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1274.8001
Zero-point vibrational energy (Hartree): 0.136116
Internal energy at 0 K (Hartree): -455.189318
Internal energy at 298.15 K (Hartree): -455.180171
Enthalpy at 298.15 K (Hartree): -455.179226
Free energy at 298.15 K (Hartree): -455.223444
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1666.9111425461
Atomization energy at 298.15 K (kcal/mol): -1676.279851916
Atomization enthalpy at 298.15 K (kcal/mol): -1685.7621404151
Atomization free energy at 298.15 K (kcal/mol): -1551.569340765