Molecule SMILES: CCC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.09376, 1.39083, 1.28694
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1100.2535
Zero-point vibrational energy (Hartree): 0.184054
Internal energy at 0 K (Hartree): -424.236009
Internal energy at 298.15 K (Hartree): -424.227957
Enthalpy at 298.15 K (Hartree): -424.227013
Free energy at 298.15 K (Hartree): -424.268427
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1993.0758880391
Atomization energy at 298.15 K (kcal/mol): -2006.687185758
Atomization enthalpy at 298.15 K (kcal/mol): -2018.542085786
Atomization free energy at 298.15 K (kcal/mol): -1850.53659118