Molecule SMILES: CCC12COC(=O)C1O2
Rotational constants A, B, C (GHz): 4.25614, 1.11533, 0.99459
Dipole moment mu (Debye): 4.8512
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1204.095
Zero-point vibrational energy (Hartree): 0.135531
Internal energy at 0 K (Hartree): -458.987991
Internal energy at 298.15 K (Hartree): -458.979798
Enthalpy at 298.15 K (Hartree): -458.978854
Free energy at 298.15 K (Hartree): -459.021125
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1701.4517479421
Atomization energy at 298.15 K (kcal/mol): -1711.419728407
Atomization enthalpy at 298.15 K (kcal/mol): -1720.9026444151
Atomization free energy at 298.15 K (kcal/mol): -1585.847647399