Molecule SMILES: c1cc(c(nc1)O)CO
Rotational constants A, B, C (GHz): 2.63787, 1.50041, 0.96211
Dipole moment mu (Debye): 1.2527
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1156.851
Zero-point vibrational energy (Hartree): 0.126066
Internal energy at 0 K (Hartree): -437.951206
Internal energy at 298.15 K (Hartree): -437.943243
Enthalpy at 298.15 K (Hartree): -437.942299
Free energy at 298.15 K (Hartree): -437.98406
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1666.4405107961
Atomization energy at 298.15 K (kcal/mol): -1675.6642655871
Atomization enthalpy at 298.15 K (kcal/mol): -1684.55418559
Atomization free energy at 298.15 K (kcal/mol): -1557.2941053721