Molecule SMILES: c1c(c2c([nH]1)cn[nH]2)O
Rotational constants A, B, C (GHz): 3.3466, 1.65515, 1.10747
Dipole moment mu (Debye): 3.6557
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 997.3757
Zero-point vibrational energy (Hartree): 0.103805
Internal energy at 0 K (Hartree): -432.882399
Internal energy at 298.15 K (Hartree): -432.874791
Enthalpy at 298.15 K (Hartree): -432.873847
Free energy at 298.15 K (Hartree): -432.914672
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1462.7310091081
Atomization energy at 298.15 K (kcal/mol): -1470.3997965971
Atomization enthalpy at 298.15 K (kcal/mol): -1478.10372459
Atomization free energy at 298.15 K (kcal/mol): -1366.2307925611