Molecule SMILES: Cc1cc(oc1OC)C
Rotational constants A, B, C (GHz): 2.26252, 1.43768, 0.91557
Dipole moment mu (Debye): 1.1561
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1311.1493
Zero-point vibrational energy (Hartree): 0.157341
Internal energy at 0 K (Hartree): -423.06078
Internal energy at 298.15 K (Hartree): -423.050945
Enthalpy at 298.15 K (Hartree): -423.050001
Free energy at 298.15 K (Hartree): -423.096058
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1883.4607333921
Atomization energy at 298.15 K (kcal/mol): -1894.176077076
Atomization enthalpy at 298.15 K (kcal/mol): -1904.844985094
Atomization free energy at 298.15 K (kcal/mol): -1756.0870740451