Molecule SMILES: OC1C=CC2=CCOC12
Rotational constants A, B, C (GHz): 2.87849, 1.78139, 1.28138
Dipole moment mu (Debye): 2.1663
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 980.8921
Zero-point vibrational energy (Hartree): 0.137863
Internal energy at 0 K (Hartree): -421.824857
Internal energy at 298.15 K (Hartree): -421.817632
Enthalpy at 298.15 K (Hartree): -421.816688
Free energy at 298.15 K (Hartree): -421.856403
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1735.7595474991
Atomization energy at 298.15 K (kcal/mol): -1746.335584185
Atomization enthalpy at 298.15 K (kcal/mol): -1755.818500193
Atomization free energy at 298.15 K (kcal/mol): -1619.4149863361