Molecule SMILES: Cc1ccnc(c1)OC
Rotational constants A, B, C (GHz): 3.78665, 1.14218, 0.8872
Dipole moment mu (Debye): 1.0696
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1313.0566
Zero-point vibrational energy (Hartree): 0.148573
Internal energy at 0 K (Hartree): -402.02014
Internal energy at 298.15 K (Hartree): -402.01155
Enthalpy at 298.15 K (Hartree): -402.010605
Free energy at 298.15 K (Hartree): -402.053831
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1846.0304490511
Atomization energy at 298.15 K (kcal/mol): -1856.638488696
Atomization enthalpy at 298.15 K (kcal/mol): -1866.7137732
Atomization free energy at 298.15 K (kcal/mol): -1724.29433056