Molecule SMILES: c1ccc2c(c1)OCO2
Rotational constants A, B, C (GHz): 3.82111, 1.61702, 1.14569
Dipole moment mu (Debye): 0.4389
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 998.7276
Zero-point vibrational energy (Hartree): 0.115815
Internal energy at 0 K (Hartree): -420.692654
Internal energy at 298.15 K (Hartree): -420.686127
Enthalpy at 298.15 K (Hartree): -420.685182
Free energy at 298.15 K (Hartree): -420.723917
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1653.1435950861
Atomization energy at 298.15 K (kcal/mol): -1662.380527566
Atomization enthalpy at 298.15 K (kcal/mol): -1670.676824055
Atomization free energy at 298.15 K (kcal/mol): -1549.992410648