Molecule SMILES: Cc1cc2c(o1)C=CC2
Rotational constants A, B, C (GHz): 4.94387, 1.2403, 1.00385
Dipole moment mu (Debye): 0.7771
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1168.7944
Zero-point vibrational energy (Hartree): 0.137266
Internal energy at 0 K (Hartree): -384.733474
Internal energy at 298.15 K (Hartree): -384.726036
Enthalpy at 298.15 K (Hartree): -384.725092
Free energy at 298.15 K (Hartree): -384.76524
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1815.0917453151
Atomization energy at 298.15 K (kcal/mol): -1825.5347500931
Atomization enthalpy at 298.15 K (kcal/mol): -1835.017666101
Atomization free energy at 298.15 K (kcal/mol): -1699.1412598041