Molecule SMILES: Cc1ccccc1OC
Rotational constants A, B, C (GHz): 2.49642, 1.55764, 0.9708
Dipole moment mu (Debye): 1.2087
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1219.2458
Zero-point vibrational energy (Hartree): 0.160302
Internal energy at 0 K (Hartree): -385.958696
Internal energy at 298.15 K (Hartree): -385.950172
Enthalpy at 298.15 K (Hartree): -385.949228
Free energy at 298.15 K (Hartree): -385.991762
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1956.077957399
Atomization energy at 298.15 K (kcal/mol): -1967.616592891
Atomization enthalpy at 298.15 K (kcal/mol): -1978.285500909
Atomization free energy at 298.15 K (kcal/mol): -1827.5722718161