Molecule SMILES: Cc1cncc(n1)OC
Rotational constants A, B, C (GHz): 2.78183, 1.42002, 0.95127
Dipole moment mu (Debye): 2.0263
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1214.8257
Zero-point vibrational energy (Hartree): 0.136624
Internal energy at 0 K (Hartree): -418.065642
Internal energy at 298.15 K (Hartree): -418.057214
Enthalpy at 298.15 K (Hartree): -418.05627
Free energy at 298.15 K (Hartree): -418.099011
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1725.9791922251
Atomization energy at 298.15 K (kcal/mol): -1735.799708075
Atomization enthalpy at 298.15 K (kcal/mol): -1745.282624083
Atomization free energy at 298.15 K (kcal/mol): -1610.4183898031