Molecule SMILES: CCC12OC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.48641, 1.62348, 1.17982
Dipole moment mu (Debye): 2.2869
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1096.3097
Zero-point vibrational energy (Hartree): 0.15783
Internal energy at 0 K (Hartree): -422.935828
Internal energy at 298.15 K (Hartree): -422.927471
Enthalpy at 298.15 K (Hartree): -422.926527
Free energy at 298.15 K (Hartree): -422.968726
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1805.0522288241
Atomization energy at 298.15 K (kcal/mol): -1816.6950308101
Atomization enthalpy at 298.15 K (kcal/mol): -1827.363938828
Atomization free energy at 298.15 K (kcal/mol): -1676.185098057