Molecule SMILES: COC1C=CC(O)C1O
Rotational constants A, B, C (GHz): 2.22861, 1.54606, 1.26941
Dipole moment mu (Debye): 3.0855
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1095.4044
Zero-point vibrational energy (Hartree): 0.159163
Internal energy at 0 K (Hartree): -460.151631
Internal energy at 298.15 K (Hartree): -460.142734
Enthalpy at 298.15 K (Hartree): -460.14179
Free energy at 298.15 K (Hartree): -460.185074
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1803.7947007881
Atomization energy at 298.15 K (kcal/mol): -1815.0980204051
Atomization enthalpy at 298.15 K (kcal/mol): -1825.7669284231
Atomization free energy at 298.15 K (kcal/mol): -1675.0135387541