Molecule SMILES: OCC12C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.43643, 1.61723, 1.22314
Dipole moment mu (Debye): 3.6053
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1049.1031
Zero-point vibrational energy (Hartree): 0.136268
Internal energy at 0 K (Hartree): -421.788809
Internal energy at 298.15 K (Hartree): -421.78105
Enthalpy at 298.15 K (Hartree): -421.780106
Free energy at 298.15 K (Hartree): -421.82143
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1713.1391030671
Atomization energy at 298.15 K (kcal/mol): -1723.3800499471
Atomization enthalpy at 298.15 K (kcal/mol): -1732.862965955
Atomization free energy at 298.15 K (kcal/mol): -1597.4691140791