Molecule SMILES: OCC12C3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.7277, 1.58096, 1.23645
Dipole moment mu (Debye): 3.1681
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1035.1258
Zero-point vibrational energy (Hartree): 0.136221
Internal energy at 0 K (Hartree): -421.78867
Internal energy at 298.15 K (Hartree): -421.78083
Enthalpy at 298.15 K (Hartree): -421.779886
Free energy at 298.15 K (Hartree): -421.822067
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1713.0518793161
Atomization energy at 298.15 K (kcal/mol): -1723.2419979671
Atomization enthalpy at 298.15 K (kcal/mol): -1732.724913975
Atomization free energy at 298.15 K (kcal/mol): -1597.868837312