Molecule SMILES: CCC(=O)OC(C)(C)C
Rotational constants A, B, C (GHz): 3.21509, 0.911, 0.85298
Dipole moment mu (Debye): 1.7421
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1534.7084
Zero-point vibrational energy (Hartree): 0.201518
Internal energy at 0 K (Hartree): -425.486941
Internal energy at 298.15 K (Hartree): -425.47562
Enthalpy at 298.15 K (Hartree): -425.474676
Free energy at 298.15 K (Hartree): -425.523652
Heat capacity at 298.15 K (cal/mol K): 40.952
Atomization energy at 0 K (kcal/mol): -2150.1953565131
Atomization energy at 298.15 K (kcal/mol): -2163.532432799
Atomization enthalpy at 298.15 K (kcal/mol): -2176.573324837
Atomization free energy at 298.15 K (kcal/mol): -1996.9789940191