Molecule SMILES: Cc1c2c(c[nH]1)OCO2
Rotational constants A, B, C (GHz): 3.23443, 1.58427, 1.08177
Dipole moment mu (Debye): 1.8087
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1070.3921
Zero-point vibrational energy (Hartree): 0.125688
Internal energy at 0 K (Hartree): -437.895702
Internal energy at 298.15 K (Hartree): -437.887847
Enthalpy at 298.15 K (Hartree): -437.886903
Free energy at 298.15 K (Hartree): -437.928121
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1631.6112512601
Atomization energy at 298.15 K (kcal/mol): -1640.902777023
Atomization enthalpy at 298.15 K (kcal/mol): -1649.792697026
Atomization free energy at 298.15 K (kcal/mol): -1522.191879421