Molecule SMILES: CNc1c(n(cn1)C)O
Rotational constants A, B, C (GHz): 3.19542, 1.25041, 0.95481
Dipole moment mu (Debye): 1.9601
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1249.7664
Zero-point vibrational energy (Hartree): 0.148524
Internal energy at 0 K (Hartree): -435.289969
Internal energy at 298.15 K (Hartree): -435.280602
Enthalpy at 298.15 K (Hartree): -435.279658
Free energy at 298.15 K (Hartree): -435.324664
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1717.79961241
Atomization energy at 298.15 K (kcal/mol): -1727.918822544
Atomization enthalpy at 298.15 K (kcal/mol): -1737.994734557
Atomization free energy at 298.15 K (kcal/mol): -1596.077299117