Molecule SMILES: Cc1cc2c(o1)cco2
Rotational constants A, B, C (GHz): 5.22865, 1.28364, 1.03727
Dipole moment mu (Debye): 0.6168
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1101.0509
Zero-point vibrational energy (Hartree): 0.114198
Internal energy at 0 K (Hartree): -420.661819
Internal energy at 298.15 K (Hartree): -420.654792
Enthalpy at 298.15 K (Hartree): -420.653847
Free energy at 298.15 K (Hartree): -420.693258
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1633.7943550711
Atomization energy at 298.15 K (kcal/mol): -1642.7175330511
Atomization enthalpy at 298.15 K (kcal/mol): -1651.01382954
Atomization free energy at 298.15 K (kcal/mol): -1530.7536122171