Molecule SMILES: COc1cc(oc1)CO
Rotational constants A, B, C (GHz): 4.86951, 0.87015, 0.75234
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1476.4021
Zero-point vibrational energy (Hartree): 0.13531
Internal energy at 0 K (Hartree): -458.968397
Internal energy at 298.15 K (Hartree): -458.959516
Enthalpy at 298.15 K (Hartree): -458.958572
Free energy at 298.15 K (Hartree): -459.002594
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1689.1563365961
Atomization energy at 298.15 K (kcal/mol): -1698.6925908691
Atomization enthalpy at 298.15 K (kcal/mol): -1708.1755068771
Atomization free energy at 298.15 K (kcal/mol): -1574.21927812