Molecule SMILES: CC1=CC2OC2COC1
Rotational constants A, B, C (GHz): 2.64073, 1.54365, 1.11826
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1118.6301
Zero-point vibrational energy (Hartree): 0.159845
Internal energy at 0 K (Hartree): -422.999604
Internal energy at 298.15 K (Hartree): -422.991498
Enthalpy at 298.15 K (Hartree): -422.990553
Free energy at 298.15 K (Hartree): -423.031999
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1845.072242808
Atomization energy at 298.15 K (kcal/mol): -1856.872549553
Atomization enthalpy at 298.15 K (kcal/mol): -1867.540830062
Atomization free energy at 298.15 K (kcal/mol): -1715.889475014