Molecule SMILES: Cn1ccc2c1OCO2
Rotational constants A, B, C (GHz): 3.21632, 1.66581, 1.11821
Dipole moment mu (Debye): 2.2099
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1040.895
Zero-point vibrational energy (Hartree): 0.125671
Internal energy at 0 K (Hartree): -437.877606
Internal energy at 298.15 K (Hartree): -437.869833
Enthalpy at 298.15 K (Hartree): -437.868889
Free energy at 298.15 K (Hartree): -437.91012
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1620.2558483961
Atomization energy at 298.15 K (kcal/mol): -1629.5988298971
Atomization enthalpy at 298.15 K (kcal/mol): -1638.4887499
Atomization free energy at 298.15 K (kcal/mol): -1510.896089912