Molecule SMILES: CCOc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 4.80083, 0.8329, 0.71614
Dipole moment mu (Debye): 2.3878
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1554.6854
Zero-point vibrational energy (Hartree): 0.14661
Internal energy at 0 K (Hartree): -439.108257
Internal energy at 298.15 K (Hartree): -439.098645
Enthalpy at 298.15 K (Hartree): -439.097701
Free energy at 298.15 K (Hartree): -439.143152
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1764.6488068411
Atomization energy at 298.15 K (kcal/mol): -1774.6149047791
Atomization enthalpy at 298.15 K (kcal/mol): -1784.690816792
Atomization free energy at 298.15 K (kcal/mol): -1643.4121855141