Molecule SMILES: c1c(c(no1)O)OC=O
Rotational constants A, B, C (GHz): 3.60611, 1.1673, 0.90745
Dipole moment mu (Debye): 1.84
Isotropic polarizability alpha (Bohr^3): 58.1
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1158.2112
Zero-point vibrational energy (Hartree): 0.076543
Internal energy at 0 K (Hartree): -509.757667
Internal energy at 298.15 K (Hartree): -509.750057
Enthalpy at 298.15 K (Hartree): -509.749113
Free energy at 298.15 K (Hartree): -509.790755
Heat capacity at 298.15 K (cal/mol K): 26.788
Atomization energy at 0 K (kcal/mol): -1272.3265807471
Atomization energy at 298.15 K (kcal/mol): -1278.2163802211
Atomization enthalpy at 298.15 K (kcal/mol): -1284.7343162041
Atomization free energy at 298.15 K (kcal/mol): -1189.556888629