Molecule SMILES: OCC12OC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.8599, 1.73961, 1.31112
Dipole moment mu (Debye): 4.3269
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 950.3918
Zero-point vibrational energy (Hartree): 0.111661
Internal energy at 0 K (Hartree): -457.699278
Internal energy at 298.15 K (Hartree): -457.69189
Enthalpy at 298.15 K (Hartree): -457.690946
Free energy at 298.15 K (Hartree): -457.731304
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1520.6243619391
Atomization energy at 298.15 K (kcal/mol): -1529.320381661
Atomization enthalpy at 298.15 K (kcal/mol): -1537.617305659
Atomization free energy at 298.15 K (kcal/mol): -1417.6959431961