Molecule SMILES: Cc1cc2c(o1)CC=C2
Rotational constants A, B, C (GHz): 4.94983, 1.23881, 1.00316
Dipole moment mu (Debye): 0.1704
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1168.9439
Zero-point vibrational energy (Hartree): 0.137263
Internal energy at 0 K (Hartree): -384.730739
Internal energy at 298.15 K (Hartree): -384.723284
Enthalpy at 298.15 K (Hartree): -384.72234
Free energy at 298.15 K (Hartree): -384.762538
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1813.3755082001
Atomization energy at 298.15 K (kcal/mol): -1823.8078453251
Atomization enthalpy at 298.15 K (kcal/mol): -1833.290761333
Atomization free energy at 298.15 K (kcal/mol): -1697.4457304861