Molecule SMILES: OC1C2(CO2)CC11CO1
Rotational constants A, B, C (GHz): 3.20122, 1.34244, 1.12527
Dipole moment mu (Debye): 2.2522
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1093.6137
Zero-point vibrational energy (Hartree): 0.134295
Internal energy at 0 K (Hartree): -458.897646
Internal energy at 298.15 K (Hartree): -458.889579
Enthalpy at 298.15 K (Hartree): -458.888635
Free energy at 298.15 K (Hartree): -458.930244
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1644.7594473371
Atomization energy at 298.15 K (kcal/mol): -1654.806493936
Atomization enthalpy at 298.15 K (kcal/mol): -1664.289409944
Atomization free energy at 298.15 K (kcal/mol): -1528.8190019701