Molecule SMILES: CC(C)OC(=O)C1CC1
Rotational constants A, B, C (GHz): 3.92835, 0.84309, 0.78996
Dipole moment mu (Debye): 1.6208
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1566.3279
Zero-point vibrational energy (Hartree): 0.1808
Internal energy at 0 K (Hartree): -424.266233
Internal energy at 298.15 K (Hartree): -424.256257
Enthalpy at 298.15 K (Hartree): -424.255312
Free energy at 298.15 K (Hartree): -424.301747
Heat capacity at 298.15 K (cal/mol K): 36.231
Atomization energy at 0 K (kcal/mol): -2012.0417200551
Atomization energy at 298.15 K (kcal/mol): -2024.445690458
Atomization enthalpy at 298.15 K (kcal/mol): -2036.299962977
Atomization free energy at 298.15 K (kcal/mol): -1871.44519106