Molecule SMILES: CC(C)Oc1ccoc1
Rotational constants A, B, C (GHz): 4.22775, 0.94061, 0.84542
Dipole moment mu (Debye): 1.1432
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1407.8516
Zero-point vibrational energy (Hartree): 0.158488
Internal energy at 0 K (Hartree): -423.049536
Internal energy at 298.15 K (Hartree): -423.040662
Enthalpy at 298.15 K (Hartree): -423.039717
Free energy at 298.15 K (Hartree): -423.083435
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1876.4050221961
Atomization energy at 298.15 K (kcal/mol): -1887.723402029
Atomization enthalpy at 298.15 K (kcal/mol): -1898.391682538
Atomization free energy at 298.15 K (kcal/mol): -1748.166027938