Molecule SMILES: CC1=CC2(CO2)C2OC12
Rotational constants A, B, C (GHz): 3.17658, 1.41918, 1.11484
Dipole moment mu (Debye): 3.3612
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1106.2573
Zero-point vibrational energy (Hartree): 0.135075
Internal energy at 0 K (Hartree): -421.790372
Internal energy at 298.15 K (Hartree): -421.78263
Enthalpy at 298.15 K (Hartree): -421.781686
Free energy at 298.15 K (Hartree): -421.822486
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1714.1198996341
Atomization energy at 298.15 K (kcal/mol): -1724.371514167
Atomization enthalpy at 298.15 K (kcal/mol): -1733.854430175
Atomization free energy at 298.15 K (kcal/mol): -1598.1317635831