Molecule SMILES: c1c(nc(o1)N)CO
Rotational constants A, B, C (GHz): 6.86482, 1.25737, 1.0709
Dipole moment mu (Debye): 1.1072
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1037.4548
Zero-point vibrational energy (Hartree): 0.107961
Internal energy at 0 K (Hartree): -415.885142
Internal energy at 298.15 K (Hartree): -415.877448
Enthalpy at 298.15 K (Hartree): -415.876504
Free energy at 298.15 K (Hartree): -415.917441
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1380.228635824
Atomization energy at 298.15 K (kcal/mol): -1387.84283003
Atomization enthalpy at 298.15 K (kcal/mol): -1395.547385532
Atomization free energy at 298.15 K (kcal/mol): -1286.238455277