Molecule SMILES: CC12CC1OC(CO)O2
Rotational constants A, B, C (GHz): 3.29241, 1.26717, 1.17409
Dipole moment mu (Debye): 2.3348
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1136.2734
Zero-point vibrational energy (Hartree): 0.15821
Internal energy at 0 K (Hartree): -460.142556
Internal energy at 298.15 K (Hartree): -460.133923
Enthalpy at 298.15 K (Hartree): -460.132979
Free energy at 298.15 K (Hartree): -460.175975
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1798.1000566131
Atomization energy at 298.15 K (kcal/mol): -1809.569038606
Atomization enthalpy at 298.15 K (kcal/mol): -1820.237946624
Atomization free energy at 298.15 K (kcal/mol): -1669.303834363