Molecule SMILES: Cc1cc2c(o1)CCO2
Rotational constants A, B, C (GHz): 4.67966, 1.2197, 0.98682
Dipole moment mu (Debye): 0.7445
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1186.0286
Zero-point vibrational energy (Hartree): 0.137216
Internal energy at 0 K (Hartree): -421.847936
Internal energy at 298.15 K (Hartree): -421.840108
Enthalpy at 298.15 K (Hartree): -421.839163
Free energy at 298.15 K (Hartree): -421.880583
Heat capacity at 298.15 K (cal/mol K): 29.035
Atomization energy at 0 K (kcal/mol): -1750.2418277101
Atomization energy at 298.15 K (kcal/mol): -1760.4394764691
Atomization enthalpy at 298.15 K (kcal/mol): -1769.921764968
Atomization free energy at 298.15 K (kcal/mol): -1634.5881539561