Molecule SMILES: CC(=O)C12CC3OC1C23
Rotational constants A, B, C (GHz): 3.63079, 1.346, 1.15287
Dipole moment mu (Debye): 2.5918
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1076.4844
Zero-point vibrational energy (Hartree): 0.134622
Internal energy at 0 K (Hartree): -421.778271
Internal energy at 298.15 K (Hartree): -421.770392
Enthalpy at 298.15 K (Hartree): -421.769448
Free energy at 298.15 K (Hartree): -421.811183
Heat capacity at 298.15 K (cal/mol K): 29.738
Atomization energy at 0 K (kcal/mol): -1706.5264132251
Atomization energy at 298.15 K (kcal/mol): -1716.6920590251
Atomization enthalpy at 298.15 K (kcal/mol): -1726.174975033
Atomization free energy at 298.15 K (kcal/mol): -1591.0390293561