Molecule SMILES: CCC(CC)OC(=O)C
Rotational constants A, B, C (GHz): 1.61676, 1.38299, 0.89459
Dipole moment mu (Debye): 1.8965
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1457.264
Zero-point vibrational energy (Hartree): 0.202208
Internal energy at 0 K (Hartree): -425.484672
Internal energy at 298.15 K (Hartree): -425.473053
Enthalpy at 298.15 K (Hartree): -425.472109
Free energy at 298.15 K (Hartree): -425.524458
Heat capacity at 298.15 K (cal/mol K): 39.887
Atomization energy at 0 K (kcal/mol): -2148.7715385921
Atomization energy at 298.15 K (kcal/mol): -2161.9216171961
Atomization enthalpy at 298.15 K (kcal/mol): -2174.962509234
Atomization free energy at 298.15 K (kcal/mol): -1997.484766273