Molecule SMILES: CCC1C2OC(CO)C12
Rotational constants A, B, C (GHz): 2.65275, 1.09542, 0.93759
Dipole moment mu (Debye): 2.4358
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1359.256
Zero-point vibrational energy (Hartree): 0.181884
Internal energy at 0 K (Hartree): -424.176593
Internal energy at 298.15 K (Hartree): -424.167278
Enthalpy at 298.15 K (Hartree): -424.166334
Free energy at 298.15 K (Hartree): -424.211211
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1955.7918132951
Atomization energy at 298.15 K (kcal/mol): -1968.610567147
Atomization enthalpy at 298.15 K (kcal/mol): -1980.4654671751
Atomization free energy at 298.15 K (kcal/mol): -1814.633036236