Molecule SMILES: CC1=CC2=CCOC2C1
Rotational constants A, B, C (GHz): 4.35573, 1.19755, 0.98396
Dipole moment mu (Debye): 1.692
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1220.9873
Zero-point vibrational energy (Hartree): 0.160568
Internal energy at 0 K (Hartree): -385.909012
Internal energy at 298.15 K (Hartree): -385.901243
Enthalpy at 298.15 K (Hartree): -385.900299
Free energy at 298.15 K (Hartree): -385.941147
Heat capacity at 298.15 K (cal/mol K): 30.375
Atomization energy at 0 K (kcal/mol): -1924.9008002431
Atomization energy at 298.15 K (kcal/mol): -1936.9132050301
Atomization enthalpy at 298.15 K (kcal/mol): -1947.582113048
Atomization free energy at 298.15 K (kcal/mol): -1795.8109037811