Molecule SMILES: Cc1cnc(cn1)OC
Rotational constants A, B, C (GHz): 5.06106, 1.04589, 0.87623
Dipole moment mu (Debye): 1.2858
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1314.5197
Zero-point vibrational energy (Hartree): 0.136601
Internal energy at 0 K (Hartree): -418.064662
Internal energy at 298.15 K (Hartree): -418.056213
Enthalpy at 298.15 K (Hartree): -418.055269
Free energy at 298.15 K (Hartree): -418.098093
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1725.364233405
Atomization energy at 298.15 K (kcal/mol): -1735.171571566
Atomization enthalpy at 298.15 K (kcal/mol): -1744.654487574
Atomization free energy at 298.15 K (kcal/mol): -1609.842336541