Molecule SMILES: CC1(O)CC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.4952, 1.11962, 1.03385
Dipole moment mu (Debye): 5.3299
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1194.2757
Zero-point vibrational energy (Hartree): 0.13329
Internal energy at 0 K (Hartree): -458.967921
Internal energy at 298.15 K (Hartree): -458.959215
Enthalpy at 298.15 K (Hartree): -458.958271
Free energy at 298.15 K (Hartree): -459.001081
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1688.8576423121
Atomization energy at 298.15 K (kcal/mol): -1698.50371066
Atomization enthalpy at 298.15 K (kcal/mol): -1707.9866266681
Atomization free energy at 298.15 K (kcal/mol): -1573.2698570031