Molecule SMILES: c1c(nc(o1)CN)O
Rotational constants A, B, C (GHz): 6.16829, 1.29404, 1.12536
Dipole moment mu (Debye): 1.8164
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1016.304
Zero-point vibrational energy (Hartree): 0.108481
Internal energy at 0 K (Hartree): -415.879777
Internal energy at 298.15 K (Hartree): -415.872294
Enthalpy at 298.15 K (Hartree): -415.87135
Free energy at 298.15 K (Hartree): -415.912048
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1376.862050039
Atomization energy at 298.15 K (kcal/mol): -1384.608648644
Atomization enthalpy at 298.15 K (kcal/mol): -1392.313204146
Atomization free energy at 298.15 K (kcal/mol): -1282.85429924