Molecule SMILES: Cc1c(nc(cn1)O)O
Rotational constants A, B, C (GHz): 3.15962, 1.42772, 0.98936
Dipole moment mu (Debye): 2.3979
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1127.1918
Zero-point vibrational energy (Hartree): 0.113502
Internal energy at 0 K (Hartree): -454.022857
Internal energy at 298.15 K (Hartree): -454.015019
Enthalpy at 298.15 K (Hartree): -454.014074
Free energy at 298.15 K (Hartree): -454.055241
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1562.797986811
Atomization energy at 298.15 K (kcal/mol): -1571.210999974
Atomization enthalpy at 298.15 K (kcal/mol): -1579.507296463
Atomization free energy at 298.15 K (kcal/mol): -1459.734026124