Molecule SMILES: C1C=CC2=CC3OC3C12
Rotational constants A, B, C (GHz): 3.62408, 1.63709, 1.28924
Dipole moment mu (Debye): 1.7483
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 970.6557
Zero-point vibrational energy (Hartree): 0.13863
Internal energy at 0 K (Hartree): -384.684777
Internal energy at 298.15 K (Hartree): -384.678333
Enthalpy at 298.15 K (Hartree): -384.677388
Free energy at 298.15 K (Hartree): -384.715428
Heat capacity at 298.15 K (cal/mol K): 26.689
Atomization energy at 0 K (kcal/mol): -1784.5339395421
Atomization energy at 298.15 K (kcal/mol): -1795.6006882661
Atomization enthalpy at 298.15 K (kcal/mol): -1805.082976765
Atomization free energy at 298.15 K (kcal/mol): -1667.883781496