Molecule SMILES: Cc1ccc(cc1)OC
Rotational constants A, B, C (GHz): 4.82012, 0.98158, 0.82394
Dipole moment mu (Debye): 1.0781
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1412.0799
Zero-point vibrational energy (Hartree): 0.159898
Internal energy at 0 K (Hartree): -385.95807
Internal energy at 298.15 K (Hartree): -385.949277
Enthalpy at 298.15 K (Hartree): -385.948333
Free energy at 298.15 K (Hartree): -385.992465
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1955.6851367651
Atomization energy at 298.15 K (kcal/mol): -1967.054972336
Atomization enthalpy at 298.15 K (kcal/mol): -1977.723880354
Atomization free energy at 298.15 K (kcal/mol): -1828.013410643