Molecule SMILES: CCOc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 4.1186, 0.93003, 0.83935
Dipole moment mu (Debye): 1.4102
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1401.7778
Zero-point vibrational energy (Hartree): 0.146842
Internal energy at 0 K (Hartree): -439.107206
Internal energy at 298.15 K (Hartree): -439.097929
Enthalpy at 298.15 K (Hartree): -439.096984
Free energy at 298.15 K (Hartree): -439.141926
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1763.9892948821
Atomization energy at 298.15 K (kcal/mol): -1774.1656083351
Atomization enthalpy at 298.15 K (kcal/mol): -1784.240892839
Atomization free energy at 298.15 K (kcal/mol): -1642.6428594801