Molecule SMILES: CC1=CC2OC2C=CC1
Rotational constants A, B, C (GHz): 2.81237, 1.55267, 1.18275
Dipole moment mu (Debye): 1.6684
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1095.4925
Zero-point vibrational energy (Hartree): 0.160352
Internal energy at 0 K (Hartree): -385.882395
Internal energy at 298.15 K (Hartree): -385.874567
Enthalpy at 298.15 K (Hartree): -385.873623
Free energy at 298.15 K (Hartree): -385.914331
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1908.19839319
Atomization energy at 298.15 K (kcal/mol): -1920.1737749461
Atomization enthalpy at 298.15 K (kcal/mol): -1930.842682964
Atomization free energy at 298.15 K (kcal/mol): -1778.983622437