Molecule SMILES: CC1CC(C)OC(=O)C1
Rotational constants A, B, C (GHz): 1.88513, 1.58666, 0.90832
Dipole moment mu (Debye): 4.4791
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1320.2346
Zero-point vibrational energy (Hartree): 0.18242
Internal energy at 0 K (Hartree): -424.289462
Internal energy at 298.15 K (Hartree): -424.280273
Enthalpy at 298.15 K (Hartree): -424.279328
Free energy at 298.15 K (Hartree): -424.323437
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -2026.6181266161
Atomization energy at 298.15 K (kcal/mol): -2039.5159466021
Atomization enthalpy at 298.15 K (kcal/mol): -2051.3702191211
Atomization free energy at 298.15 K (kcal/mol): -1885.0558612701