Molecule SMILES: CCOc1cc(oc1)N
Rotational constants A, B, C (GHz): 6.50729, 0.78007, 0.70328
Dipole moment mu (Debye): 1.141
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1594.6101
Zero-point vibrational energy (Hartree): 0.147176
Internal energy at 0 K (Hartree): -439.103226
Internal energy at 298.15 K (Hartree): -439.094045
Enthalpy at 298.15 K (Hartree): -439.093101
Free energy at 298.15 K (Hartree): -439.137407
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -1761.4918090621
Atomization energy at 298.15 K (kcal/mol): -1771.7283633791
Atomization enthalpy at 298.15 K (kcal/mol): -1781.804275392
Atomization free energy at 298.15 K (kcal/mol): -1639.807146309