Molecule SMILES: Cc1c(nc(o1)CN)O
Rotational constants A, B, C (GHz): 3.25251, 1.11895, 0.84484
Dipole moment mu (Debye): 0.6081
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1339.3762
Zero-point vibrational energy (Hartree): 0.135982
Internal energy at 0 K (Hartree): -455.18167
Internal energy at 298.15 K (Hartree): -455.172298
Enthalpy at 298.15 K (Hartree): -455.171354
Free energy at 298.15 K (Hartree): -455.216955
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1662.1119537141
Atomization energy at 298.15 K (kcal/mol): -1671.339473559
Atomization enthalpy at 298.15 K (kcal/mol): -1680.822389567
Atomization free energy at 298.15 K (kcal/mol): -1547.4974348641