Molecule SMILES: Cc1cc(nc(c1)O)O
Rotational constants A, B, C (GHz): 1.99233, 1.76003, 0.93995
Dipole moment mu (Debye): 0.0866
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1192.4037
Zero-point vibrational energy (Hartree): 0.12542
Internal energy at 0 K (Hartree): -437.979655
Internal energy at 298.15 K (Hartree): -437.971579
Enthalpy at 298.15 K (Hartree): -437.970635
Free energy at 298.15 K (Hartree): -438.012978
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1684.292514337
Atomization energy at 298.15 K (kcal/mol): -1693.4453606111
Atomization enthalpy at 298.15 K (kcal/mol): -1702.3352806141
Atomization free energy at 298.15 K (kcal/mol): -1575.440410634