Molecule SMILES: CC1=CC(O)COC1
Rotational constants A, B, C (GHz): 3.15675, 1.74396, 1.20085
Dipole moment mu (Debye): 2.2853
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1013.0915
Zero-point vibrational energy (Hartree): 0.153929
Internal energy at 0 K (Hartree): -384.945175
Internal energy at 298.15 K (Hartree): -384.937168
Enthalpy at 298.15 K (Hartree): -384.936224
Free energy at 298.15 K (Hartree): -384.977285
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1714.7656063951
Atomization energy at 298.15 K (kcal/mol): -1725.738856278
Atomization enthalpy at 298.15 K (kcal/mol): -1735.8153958
Atomization free energy at 298.15 K (kcal/mol): -1594.531116941