Molecule SMILES: c1ccoc1
Rotational constants A, B, C (GHz): 9.50228, 9.29497, 4.69874
Dipole moment mu (Debye): 0.5571
Isotropic polarizability alpha (Bohr^3): 39.2
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 289.005
Zero-point vibrational energy (Hartree): 0.069883
Internal energy at 0 K (Hartree): -229.969129
Internal energy at 298.15 K (Hartree): -229.965414
Enthalpy at 298.15 K (Hartree): -229.96447
Free energy at 298.15 K (Hartree): -229.995393
Heat capacity at 298.15 K (cal/mol K): 13.358
Atomization energy at 0 K (kcal/mol): -951.53582233
Atomization energy at 298.15 K (kcal/mol): -957.204111127
Atomization enthalpy at 298.15 K (kcal/mol): -961.945569131
Atomization free energy at 298.15 K (kcal/mol): -895.383179465