Molecule SMILES: COc1ccoc1N
Rotational constants A, B, C (GHz): 3.3532, 1.90248, 1.27965
Dipole moment mu (Debye): 0.7926
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 927.8844
Zero-point vibrational energy (Hartree): 0.118897
Internal energy at 0 K (Hartree): -399.803698
Internal energy at 298.15 K (Hartree): -399.795793
Enthalpy at 298.15 K (Hartree): -399.794849
Free energy at 298.15 K (Hartree): -399.836366
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1477.725964172
Atomization energy at 298.15 K (kcal/mol): -1486.0969342321
Atomization enthalpy at 298.15 K (kcal/mol): -1494.394485739
Atomization free energy at 298.15 K (kcal/mol): -1377.5899604791