Molecule SMILES: CCC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.32014, 1.23221, 0.94052
Dipole moment mu (Debye): 2.2643
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1321.8959
Zero-point vibrational energy (Hartree): 0.181181
Internal energy at 0 K (Hartree): -424.176686
Internal energy at 298.15 K (Hartree): -424.167113
Enthalpy at 298.15 K (Hartree): -424.166168
Free energy at 298.15 K (Hartree): -424.21203
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1955.8501716321
Atomization energy at 298.15 K (kcal/mol): -1968.507028162
Atomization enthalpy at 298.15 K (kcal/mol): -1980.3613006811
Atomization free energy at 298.15 K (kcal/mol): -1815.1469661071