Molecule SMILES: CC1=CC2OC1C(=O)O2
Rotational constants A, B, C (GHz): 2.56066, 1.86292, 1.4085
Dipole moment mu (Debye): 3.8638
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 938.0411
Zero-point vibrational energy (Hartree): 0.113347
Internal energy at 0 K (Hartree): -457.789665
Internal energy at 298.15 K (Hartree): -457.782669
Enthalpy at 298.15 K (Hartree): -457.781725
Free energy at 298.15 K (Hartree): -457.821134
Heat capacity at 298.15 K (cal/mol K): 27.05
Atomization energy at 0 K (kcal/mol): -1577.3430179221
Atomization energy at 298.15 K (kcal/mol): -1586.285021172
Atomization enthalpy at 298.15 K (kcal/mol): -1594.58194517
Atomization free energy at 298.15 K (kcal/mol): -1474.065076666