Molecule SMILES: CC12CC3(COCC13)O2
Rotational constants A, B, C (GHz): 3.57897, 1.43644, 1.25433
Dipole moment mu (Debye): 1.7221
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1051.1982
Zero-point vibrational energy (Hartree): 0.159247
Internal energy at 0 K (Hartree): -422.933886
Internal energy at 298.15 K (Hartree): -422.926166
Enthalpy at 298.15 K (Hartree): -422.925222
Free energy at 298.15 K (Hartree): -422.965816
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1803.833606346
Atomization energy at 298.15 K (kcal/mol): -1815.8761315651
Atomization enthalpy at 298.15 K (kcal/mol): -1826.5450395831
Atomization free energy at 298.15 K (kcal/mol): -1674.3590468671