Molecule SMILES: COc1ccoc1OC
Rotational constants A, B, C (GHz): 1.95572, 1.8963, 1.00867
Dipole moment mu (Debye): 1.5736
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1159.8807
Zero-point vibrational energy (Hartree): 0.134642
Internal energy at 0 K (Hartree): -458.957798
Internal energy at 298.15 K (Hartree): -458.948764
Enthalpy at 298.15 K (Hartree): -458.947819
Free energy at 298.15 K (Hartree): -458.99242
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1682.5053687051
Atomization energy at 298.15 K (kcal/mol): -1691.945614101
Atomization enthalpy at 298.15 K (kcal/mol): -1701.4279026
Atomization free energy at 298.15 K (kcal/mol): -1567.835001554