Molecule SMILES: Cc1cc(oc1)CO
Rotational constants A, B, C (GHz): 4.9214, 1.29662, 1.05246
Dipole moment mu (Debye): 1.5079
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1100.9877
Zero-point vibrational energy (Hartree): 0.130368
Internal energy at 0 K (Hartree): -383.768265
Internal energy at 298.15 K (Hartree): -383.760255
Enthalpy at 298.15 K (Hartree): -383.759311
Free energy at 298.15 K (Hartree): -383.801104
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1604.095609119
Atomization energy at 298.15 K (kcal/mol): -1613.289870987
Atomization enthalpy at 298.15 K (kcal/mol): -1622.1804184991
Atomization free energy at 298.15 K (kcal/mol): -1497.689535498