Molecule SMILES: c1c(c(cnn1)O)O
Rotational constants A, B, C (GHz): 3.51964, 2.29671, 1.38981
Dipole moment mu (Debye): 5.0222
Isotropic polarizability alpha (Bohr^3): 58.93
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 796.8605
Zero-point vibrational energy (Hartree): 0.085132
Internal energy at 0 K (Hartree): -414.675937
Internal energy at 298.15 K (Hartree): -414.66954
Enthalpy at 298.15 K (Hartree): -414.668596
Free energy at 298.15 K (Hartree): -414.706257
Heat capacity at 298.15 K (cal/mol K): 24.354
Atomization energy at 0 K (kcal/mol): -1249.293235393
Atomization energy at 298.15 K (kcal/mol): -1255.944203284
Atomization enthalpy at 298.15 K (kcal/mol): -1262.462766776
Atomization free energy at 298.15 K (kcal/mol): -1167.432176307