Molecule SMILES: OC1CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.6746, 2.24577, 1.41693
Dipole moment mu (Debye): 3.211
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 884.2894
Zero-point vibrational energy (Hartree): 0.129129
Internal energy at 0 K (Hartree): -383.731684
Internal energy at 298.15 K (Hartree): -383.723921
Enthalpy at 298.15 K (Hartree): -383.722976
Free energy at 298.15 K (Hartree): -383.763901
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1581.14070239
Atomization energy at 298.15 K (kcal/mol): -1590.489958981
Atomization enthalpy at 298.15 K (kcal/mol): -1599.379878984
Atomization free energy at 298.15 K (kcal/mol): -1474.344318171