Molecule SMILES: Cc1cc2c([nH]1)OCO2
Rotational constants A, B, C (GHz): 4.90395, 1.22969, 0.99993
Dipole moment mu (Debye): 2.0527
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1151.1136
Zero-point vibrational energy (Hartree): 0.125536
Internal energy at 0 K (Hartree): -437.887005
Internal energy at 298.15 K (Hartree): -437.87922
Enthalpy at 298.15 K (Hartree): -437.878276
Free energy at 298.15 K (Hartree): -437.919197
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1626.153805487
Atomization energy at 298.15 K (kcal/mol): -1635.48925688
Atomization enthalpy at 298.15 K (kcal/mol): -1644.3791768831
Atomization free energy at 298.15 K (kcal/mol): -1516.5919891051