Molecule SMILES: CC(C)(C)CCOC=O
Rotational constants A, B, C (GHz): 3.61693, 0.64013, 0.63298
Dipole moment mu (Debye): 4.3339
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1878.9355
Zero-point vibrational energy (Hartree): 0.202278
Internal energy at 0 K (Hartree): -425.461228
Internal energy at 298.15 K (Hartree): -425.450068
Enthalpy at 298.15 K (Hartree): -425.449124
Free energy at 298.15 K (Hartree): -425.49861
Heat capacity at 298.15 K (cal/mol K): 39.864
Atomization energy at 0 K (kcal/mol): -2134.0602175961
Atomization energy at 298.15 K (kcal/mol): -2147.4983228311
Atomization enthalpy at 298.15 K (kcal/mol): -2160.539214869
Atomization free energy at 298.15 K (kcal/mol): -1981.2649136411