Molecule SMILES: C1c2c(nc([nH]2)O)CN1
Rotational constants A, B, C (GHz): 4.78807, 1.21103, 0.98257
Dipole moment mu (Debye): 2.4356
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1142.874
Zero-point vibrational energy (Hartree): 0.128353
Internal energy at 0 K (Hartree): -434.092168
Internal energy at 298.15 K (Hartree): -434.084718
Enthalpy at 298.15 K (Hartree): -434.083774
Free energy at 298.15 K (Hartree): -434.124168
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1594.0203246151
Atomization energy at 298.15 K (kcal/mol): -1603.5653640141
Atomization enthalpy at 298.15 K (kcal/mol): -1612.455284017
Atomization free energy at 298.15 K (kcal/mol): -1483.977836339