Molecule SMILES: CC(O)C(C)(C)OC=O
Rotational constants A, B, C (GHz): 2.64251, 1.04623, 0.91828
Dipole moment mu (Debye): 3.742
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1362.2601
Zero-point vibrational energy (Hartree): 0.178139
Internal energy at 0 K (Hartree): -461.391928
Internal energy at 298.15 K (Hartree): -461.380975
Enthalpy at 298.15 K (Hartree): -461.380031
Free energy at 298.15 K (Hartree): -461.427547
Heat capacity at 298.15 K (cal/mol K): 39.743
Atomization energy at 0 K (kcal/mol): -1954.2406110471
Atomization energy at 298.15 K (kcal/mol): -1966.0308776481
Atomization enthalpy at 298.15 K (kcal/mol): -1977.885777676
Atomization free energy at 298.15 K (kcal/mol): -1813.4539468251