Molecule SMILES: Cc1cc2c(o1)OCO2
Rotational constants A, B, C (GHz): 4.94431, 1.25917, 1.02006
Dipole moment mu (Debye): 0.7872
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1120.1596
Zero-point vibrational energy (Hartree): 0.113013
Internal energy at 0 K (Hartree): -457.753848
Internal energy at 298.15 K (Hartree): -457.746318
Enthalpy at 298.15 K (Hartree): -457.745374
Free energy at 298.15 K (Hartree): -457.785949
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1554.8675280691
Atomization energy at 298.15 K (kcal/mol): -1563.474441513
Atomization enthalpy at 298.15 K (kcal/mol): -1571.7713655111
Atomization free energy at 298.15 K (kcal/mol): -1451.9861725011