Molecule SMILES: OC1C=CC2=C1OC=C2
Rotational constants A, B, C (GHz): 3.23696, 1.63506, 1.13645
Dipole moment mu (Debye): 1.8441
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1012.9643
Zero-point vibrational energy (Hartree): 0.114523
Internal energy at 0 K (Hartree): -420.639281
Internal energy at 298.15 K (Hartree): -420.632345
Enthalpy at 298.15 K (Hartree): -420.631401
Free energy at 298.15 K (Hartree): -420.67062
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1619.6515572291
Atomization energy at 298.15 K (kcal/mol): -1628.631838528
Atomization enthalpy at 298.15 K (kcal/mol): -1636.928762526
Atomization free energy at 298.15 K (kcal/mol): -1516.5480634751