Molecule SMILES: OCC12CC3C(CO1)C23
Rotational constants A, B, C (GHz): 3.24913, 1.49525, 1.28768
Dipole moment mu (Debye): 2.5268
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1029.7924
Zero-point vibrational energy (Hartree): 0.160896
Internal energy at 0 K (Hartree): -422.99452
Internal energy at 298.15 K (Hartree): -422.987032
Enthalpy at 298.15 K (Hartree): -422.986088
Free energy at 298.15 K (Hartree): -423.02635
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1841.8819870521
Atomization energy at 298.15 K (kcal/mol): -1854.070094359
Atomization enthalpy at 298.15 K (kcal/mol): -1864.739002377
Atomization free energy at 298.15 K (kcal/mol): -1712.3446766731