Molecule SMILES: O1C2C3C=CC1C=CC23
Rotational constants A, B, C (GHz): 2.41079, 2.40423, 1.95561
Dipole moment mu (Debye): 1.2276
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 818.7223
Zero-point vibrational energy (Hartree): 0.139642
Internal energy at 0 K (Hartree): -384.689067
Internal energy at 298.15 K (Hartree): -384.68305
Enthalpy at 298.15 K (Hartree): -384.682105
Free energy at 298.15 K (Hartree): -384.718892
Heat capacity at 298.15 K (cal/mol K): 26.368
Atomization energy at 0 K (kcal/mol): -1787.2259531521
Atomization energy at 298.15 K (kcal/mol): -1798.560648219
Atomization enthalpy at 298.15 K (kcal/mol): -1808.042936718
Atomization free energy at 298.15 K (kcal/mol): -1670.0574726721