Molecule SMILES: CCc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 4.60697, 1.3221, 1.09679
Dipole moment mu (Debye): 0.807
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1093.2298
Zero-point vibrational energy (Hartree): 0.142589
Internal energy at 0 K (Hartree): -363.903689
Internal energy at 298.15 K (Hartree): -363.89542
Enthalpy at 298.15 K (Hartree): -363.894475
Free energy at 298.15 K (Hartree): -363.936524
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1676.8044494401
Atomization energy at 298.15 K (kcal/mol): -1686.7247392211
Atomization enthalpy at 298.15 K (kcal/mol): -1696.207655229
Atomization free energy at 298.15 K (kcal/mol): -1563.6583016501