Molecule SMILES: CC12CCC1OC(=O)O2
Rotational constants A, B, C (GHz): 2.77991, 1.59816, 1.29211
Dipole moment mu (Debye): 5.2643
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1017.9939
Zero-point vibrational energy (Hartree): 0.136215
Internal energy at 0 K (Hartree): -459.017209
Internal energy at 298.15 K (Hartree): -459.009486
Enthalpy at 298.15 K (Hartree): -459.008542
Free energy at 298.15 K (Hartree): -459.050051
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1719.7863059041
Atomization energy at 298.15 K (kcal/mol): -1730.049215599
Atomization enthalpy at 298.15 K (kcal/mol): -1739.5321316071
Atomization free energy at 298.15 K (kcal/mol): -1603.998972733