Molecule SMILES: Cc1ccc([nH]1)CCO
Rotational constants A, B, C (GHz): 4.27385, 0.7794, 0.69684
Dipole moment mu (Debye): 2.2038
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1645.7066
Zero-point vibrational energy (Hartree): 0.170998
Internal energy at 0 K (Hartree): -403.190122
Internal energy at 298.15 K (Hartree): -403.180343
Enthalpy at 298.15 K (Hartree): -403.179398
Free energy at 298.15 K (Hartree): -403.225728
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -1952.3530639751
Atomization energy at 298.15 K (kcal/mol): -1963.9921009071
Atomization enthalpy at 298.15 K (kcal/mol): -1975.253377421
Atomization free energy at 298.15 K (kcal/mol): -1818.4476634471