Molecule SMILES: CNc1c(oc(n1)O)O
Rotational constants A, B, C (GHz): 2.3951, 1.42892, 0.91237
Dipole moment mu (Debye): 2.4043
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1214.7657
Zero-point vibrational energy (Hartree): 0.112288
Internal energy at 0 K (Hartree): -491.097668
Internal energy at 298.15 K (Hartree): -491.088885
Enthalpy at 298.15 K (Hartree): -491.087941
Free energy at 298.15 K (Hartree): -491.131326
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1473.0667098471
Atomization energy at 298.15 K (kcal/mol): -1480.886099496
Atomization enthalpy at 298.15 K (kcal/mol): -1489.183023494
Atomization free energy at 298.15 K (kcal/mol): -1370.546171954