Molecule SMILES: CC(C)CC1CC(=O)O1
Rotational constants A, B, C (GHz): 3.95347, 0.82445, 0.73092
Dipole moment mu (Debye): 4.0822
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1590.3033
Zero-point vibrational energy (Hartree): 0.18111
Internal energy at 0 K (Hartree): -424.268817
Internal energy at 298.15 K (Hartree): -424.259163
Enthalpy at 298.15 K (Hartree): -424.258218
Free energy at 298.15 K (Hartree): -424.3041
Heat capacity at 298.15 K (cal/mol K): 35.407
Atomization energy at 0 K (kcal/mol): -2013.6632033111
Atomization energy at 298.15 K (kcal/mol): -2026.2692316121
Atomization enthalpy at 298.15 K (kcal/mol): -2038.123504131
Atomization free energy at 298.15 K (kcal/mol): -1872.9217197371