Molecule SMILES: COc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.3098, 1.91377, 1.27565
Dipole moment mu (Debye): 1.0151
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 926.3273
Zero-point vibrational energy (Hartree): 0.11877
Internal energy at 0 K (Hartree): -399.811232
Internal energy at 298.15 K (Hartree): -399.803246
Enthalpy at 298.15 K (Hartree): -399.802302
Free energy at 298.15 K (Hartree): -399.843777
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1482.4536169781
Atomization energy at 298.15 K (kcal/mol): -1490.773758809
Atomization enthalpy at 298.15 K (kcal/mol): -1499.071310316
Atomization free energy at 298.15 K (kcal/mol): -1382.240429678