Molecule SMILES: Cc1c(nc(n1C)O)O
Rotational constants A, B, C (GHz): 2.36999, 1.6414, 0.9817
Dipole moment mu (Debye): 1.8859
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1162.9122
Zero-point vibrational energy (Hartree): 0.135503
Internal energy at 0 K (Hartree): -455.195263
Internal energy at 298.15 K (Hartree): -455.185786
Enthalpy at 298.15 K (Hartree): -455.184842
Free energy at 298.15 K (Hartree): -455.229484
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -1670.641683551
Atomization energy at 298.15 K (kcal/mol): -1679.803314951
Atomization enthalpy at 298.15 K (kcal/mol): -1689.286230959
Atomization free energy at 298.15 K (kcal/mol): -1555.359495125