Molecule SMILES: OCC12CC3C(O1)C23O
Rotational constants A, B, C (GHz): 2.95422, 1.39154, 1.25485
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1047.4431
Zero-point vibrational energy (Hartree): 0.135048
Internal energy at 0 K (Hartree): -458.879158
Internal energy at 298.15 K (Hartree): -458.871137
Enthalpy at 298.15 K (Hartree): -458.870193
Free energy at 298.15 K (Hartree): -458.911793
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1633.1580609451
Atomization energy at 298.15 K (kcal/mol): -1643.233972958
Atomization enthalpy at 298.15 K (kcal/mol): -1652.716888966
Atomization free energy at 298.15 K (kcal/mol): -1517.2408334111