Molecule SMILES: CC12CC1(C)OC(=O)O2
Rotational constants A, B, C (GHz): 2.62531, 1.61972, 1.22736
Dipole moment mu (Debye): 5.2993
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1050.1975
Zero-point vibrational energy (Hartree): 0.134499
Internal energy at 0 K (Hartree): -459.010897
Internal energy at 298.15 K (Hartree): -459.002645
Enthalpy at 298.15 K (Hartree): -459.0017
Free energy at 298.15 K (Hartree): -459.043398
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1715.8254690961
Atomization energy at 298.15 K (kcal/mol): -1725.75642653
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2387150291
Atomization free energy at 298.15 K (kcal/mol): -1599.8241553561