Molecule SMILES: O=C1CC23CCCC12O3
Rotational constants A, B, C (GHz): 3.23474, 1.55309, 1.31342
Dipole moment mu (Debye): 3.2681
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 994.5127
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -421.811393
Internal energy at 298.15 K (Hartree): -421.804235
Enthalpy at 298.15 K (Hartree): -421.803291
Free energy at 298.15 K (Hartree): -421.842935
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1727.3107663231
Atomization energy at 298.15 K (kcal/mol): -1737.9288461121
Atomization enthalpy at 298.15 K (kcal/mol): -1747.41176212
Atomization free energy at 298.15 K (kcal/mol): -1610.9636951241