Molecule SMILES: CCOc1ncccn1
Rotational constants A, B, C (GHz): 5.15001, 0.98806, 0.83766
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1364.5667
Zero-point vibrational energy (Hartree): 0.137764
Internal energy at 0 K (Hartree): -418.071348
Internal energy at 298.15 K (Hartree): -418.063359
Enthalpy at 298.15 K (Hartree): -418.062414
Free energy at 298.15 K (Hartree): -418.104521
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1729.559758579
Atomization energy at 298.15 K (kcal/mol): -1739.65575088
Atomization enthalpy at 298.15 K (kcal/mol): -1749.138039379
Atomization free energy at 298.15 K (kcal/mol): -1613.875964393