Molecule SMILES: CCC(CC)C(=O)OC
Rotational constants A, B, C (GHz): 1.90424, 1.14609, 0.82297
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1538.0499
Zero-point vibrational energy (Hartree): 0.203239
Internal energy at 0 K (Hartree): -425.474588
Internal energy at 298.15 K (Hartree): -425.463164
Enthalpy at 298.15 K (Hartree): -425.462219
Free energy at 298.15 K (Hartree): -425.512324
Heat capacity at 298.15 K (cal/mol K): 39.536
Atomization energy at 0 K (kcal/mol): -2142.4437378361
Atomization energy at 298.15 K (kcal/mol): -2155.7161806951
Atomization enthalpy at 298.15 K (kcal/mol): -2168.7564452241
Atomization free energy at 298.15 K (kcal/mol): -1989.870572067