Molecule SMILES: CCOc1cccnc1
Rotational constants A, B, C (GHz): 4.98389, 0.93229, 0.7932
Dipole moment mu (Debye): 2.0473
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1435.9252
Zero-point vibrational energy (Hartree): 0.149315
Internal energy at 0 K (Hartree): -402.005327
Internal energy at 298.15 K (Hartree): -401.997194
Enthalpy at 298.15 K (Hartree): -401.99625
Free energy at 298.15 K (Hartree): -402.038565
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1836.7351582341
Atomization energy at 298.15 K (kcal/mol): -1847.629969492
Atomization enthalpy at 298.15 K (kcal/mol): -1857.705881505
Atomization free energy at 298.15 K (kcal/mol): -1714.714778166