Molecule SMILES: Cn1c(c(nc1O)O)O
Rotational constants A, B, C (GHz): 2.40498, 1.66065, 0.99108
Dipole moment mu (Debye): 1.9823
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1114.0214
Zero-point vibrational energy (Hartree): 0.111719
Internal energy at 0 K (Hartree): -491.112689
Internal energy at 298.15 K (Hartree): -491.103379
Enthalpy at 298.15 K (Hartree): -491.102435
Free energy at 298.15 K (Hartree): -491.147571
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1482.492522536
Atomization energy at 298.15 K (kcal/mol): -1489.981214942
Atomization enthalpy at 298.15 K (kcal/mol): -1498.27813894
Atomization free energy at 298.15 K (kcal/mol): -1380.740055659