Molecule SMILES: CNc1c(nc(o1)O)O
Rotational constants A, B, C (GHz): 2.48087, 1.38685, 0.9348
Dipole moment mu (Debye): 0.7842
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1205.6194
Zero-point vibrational energy (Hartree): 0.112577
Internal energy at 0 K (Hartree): -491.106135
Internal energy at 298.15 K (Hartree): -491.097533
Enthalpy at 298.15 K (Hartree): -491.096589
Free energy at 298.15 K (Hartree): -491.139596
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1478.37982855
Atomization energy at 298.15 K (kcal/mol): -1486.312797328
Atomization enthalpy at 298.15 K (kcal/mol): -1494.609721326
Atomization free energy at 298.15 K (kcal/mol): -1375.735671384