Molecule SMILES: O=C1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.94629, 1.91974, 1.76433
Dipole moment mu (Debye): 3.5361
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 752.3976
Zero-point vibrational energy (Hartree): 0.106244
Internal energy at 0 K (Hartree): -382.423298
Internal energy at 298.15 K (Hartree): -382.417282
Enthalpy at 298.15 K (Hartree): -382.416338
Free energy at 298.15 K (Hartree): -382.453215
Heat capacity at 298.15 K (cal/mol K): 24.124
Atomization energy at 0 K (kcal/mol): -1387.96833183
Atomization energy at 298.15 K (kcal/mol): -1396.636741156
Atomization enthalpy at 298.15 K (kcal/mol): -1404.341296658
Atomization free energy at 298.15 K (kcal/mol): -1293.0996386831