Molecule SMILES: COc1ccc([nH]1)CO
Rotational constants A, B, C (GHz): 2.9358, 1.11705, 0.83495
Dipole moment mu (Debye): 3.1049
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1362.0454
Zero-point vibrational energy (Hartree): 0.147379
Internal energy at 0 K (Hartree): -439.09829
Internal energy at 298.15 K (Hartree): -439.088986
Enthalpy at 298.15 K (Hartree): -439.088042
Free energy at 298.15 K (Hartree): -439.133601
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1758.3944246381
Atomization energy at 298.15 K (kcal/mol): -1768.5537953481
Atomization enthalpy at 298.15 K (kcal/mol): -1778.629707361
Atomization free energy at 298.15 K (kcal/mol): -1637.4188470551