Molecule SMILES: OC1CC2(CO2)C2CC12
Rotational constants A, B, C (GHz): 3.11947, 1.35614, 1.11549
Dipole moment mu (Debye): 2.2691
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1119.9592
Zero-point vibrational energy (Hartree): 0.159985
Internal energy at 0 K (Hartree): -422.999266
Internal energy at 298.15 K (Hartree): -422.991403
Enthalpy at 298.15 K (Hartree): -422.990459
Free energy at 298.15 K (Hartree): -423.031462
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1844.860144766
Atomization energy at 298.15 K (kcal/mol): -1856.812936198
Atomization enthalpy at 298.15 K (kcal/mol): -1867.481844216
Atomization free energy at 298.15 K (kcal/mol): -1715.552502681