Molecule SMILES: C1C=CC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.56279, 1.98163, 1.58285
Dipole moment mu (Debye): 1.2228
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 933.0719
Zero-point vibrational energy (Hartree): 0.162831
Internal energy at 0 K (Hartree): -385.91124
Internal energy at 298.15 K (Hartree): -385.904458
Enthalpy at 298.15 K (Hartree): -385.903514
Free energy at 298.15 K (Hartree): -385.941973
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1926.2988902951
Atomization energy at 298.15 K (kcal/mol): -1938.9306464651
Atomization enthalpy at 298.15 K (kcal/mol): -1949.599554483
Atomization free energy at 298.15 K (kcal/mol): -1796.3292262151