Molecule SMILES: CCOc1cc(on1)N
Rotational constants A, B, C (GHz): 6.82663, 0.79995, 0.72298
Dipole moment mu (Debye): 2.4544
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1545.9444
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -455.142297
Internal energy at 298.15 K (Hartree): -455.133413
Enthalpy at 298.15 K (Hartree): -455.132468
Free energy at 298.15 K (Hartree): -455.176275
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1637.405041857
Atomization energy at 298.15 K (kcal/mol): -1646.938786094
Atomization enthalpy at 298.15 K (kcal/mol): -1656.421074593
Atomization free energy at 298.15 K (kcal/mol): -1521.970368744