Molecule SMILES: O1C2C=CC=CC=CC12
Rotational constants A, B, C (GHz): 2.32554, 2.05405, 1.37728
Dipole moment mu (Debye): 1.5133
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 966.746
Zero-point vibrational energy (Hartree): 0.137382
Internal energy at 0 K (Hartree): -384.668508
Internal energy at 298.15 K (Hartree): -384.661314
Enthalpy at 298.15 K (Hartree): -384.66037
Free energy at 298.15 K (Hartree): -384.69976
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1774.324995621
Atomization energy at 298.15 K (kcal/mol): -1784.9211125951
Atomization enthalpy at 298.15 K (kcal/mol): -1794.404028603
Atomization free energy at 298.15 K (kcal/mol): -1658.051970484