Molecule SMILES: Cc1ccc(c(c1)C)O
Rotational constants A, B, C (GHz): 2.99675, 1.30194, 0.91801
Dipole moment mu (Debye): 1.543
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1279.485
Zero-point vibrational energy (Hartree): 0.159184
Internal energy at 0 K (Hartree): -385.974244
Internal energy at 298.15 K (Hartree): -385.965152
Enthalpy at 298.15 K (Hartree): -385.964208
Free energy at 298.15 K (Hartree): -386.00875
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1965.834467331
Atomization energy at 298.15 K (kcal/mol): -1977.0166777111
Atomization enthalpy at 298.15 K (kcal/mol): -1987.685585729
Atomization free energy at 298.15 K (kcal/mol): -1838.2323947081