Molecule SMILES: Cn1cc(nc1N)OC
Rotational constants A, B, C (GHz): 3.58849, 1.1422, 0.87804
Dipole moment mu (Debye): 2.7939
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1315.0411
Zero-point vibrational energy (Hartree): 0.148111
Internal energy at 0 K (Hartree): -435.294805
Internal energy at 298.15 K (Hartree): -435.285284
Enthalpy at 298.15 K (Hartree): -435.284339
Free energy at 298.15 K (Hartree): -435.329427
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1720.834245934
Atomization energy at 298.15 K (kcal/mol): -1730.856819682
Atomization enthalpy at 298.15 K (kcal/mol): -1740.932104186
Atomization free energy at 298.15 K (kcal/mol): -1599.0661244841