Molecule SMILES: OC1C=CC=CC2OC12
Rotational constants A, B, C (GHz): 2.58778, 1.73006, 1.15515
Dipole moment mu (Debye): 1.6513
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1046.972
Zero-point vibrational energy (Hartree): 0.137384
Internal energy at 0 K (Hartree): -421.806614
Internal energy at 298.15 K (Hartree): -421.799031
Enthalpy at 298.15 K (Hartree): -421.798087
Free energy at 298.15 K (Hartree): -421.838996
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1724.3119008121
Atomization energy at 298.15 K (kcal/mol): -1734.663289276
Atomization enthalpy at 298.15 K (kcal/mol): -1744.146205284
Atomization free energy at 298.15 K (kcal/mol): -1608.491937173