Molecule SMILES: C1c2c(nc([nH]2)O)CO1
Rotational constants A, B, C (GHz): 4.94035, 1.20987, 0.98389
Dipole moment mu (Debye): 2.7951
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1121.4437
Zero-point vibrational energy (Hartree): 0.115286
Internal energy at 0 K (Hartree): -453.969593
Internal energy at 298.15 K (Hartree): -453.962233
Enthalpy at 298.15 K (Hartree): -453.961289
Free energy at 298.15 K (Hartree): -454.001575
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1529.374347435
Atomization energy at 298.15 K (kcal/mol): -1538.0873099001
Atomization enthalpy at 298.15 K (kcal/mol): -1546.384233898
Atomization free energy at 298.15 K (kcal/mol): -1426.0581281301