Molecule SMILES: Cc1cc2ccoc2o1
Rotational constants A, B, C (GHz): 5.21492, 1.29393, 1.04344
Dipole moment mu (Debye): 1.2829
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1097.6239
Zero-point vibrational energy (Hartree): 0.114147
Internal energy at 0 K (Hartree): -420.660546
Internal energy at 298.15 K (Hartree): -420.653498
Enthalpy at 298.15 K (Hartree): -420.652554
Free energy at 298.15 K (Hartree): -420.691975
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1632.9955361141
Atomization energy at 298.15 K (kcal/mol): -1641.9055364051
Atomization enthalpy at 298.15 K (kcal/mol): -1650.2024604031
Atomization free energy at 298.15 K (kcal/mol): -1529.9485181701