Molecule SMILES: CCOc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 4.08391, 0.92722, 0.83894
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1431.6556
Zero-point vibrational energy (Hartree): 0.159435
Internal energy at 0 K (Hartree): -419.228916
Internal energy at 298.15 K (Hartree): -419.219363
Enthalpy at 298.15 K (Hartree): -419.218418
Free energy at 298.15 K (Hartree): -419.264297
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1828.0924767771
Atomization energy at 298.15 K (kcal/mol): -1838.9841504901
Atomization enthalpy at 298.15 K (kcal/mol): -1849.652430999
Atomization free energy at 298.15 K (kcal/mol): -1700.423260691