Molecule SMILES: OC1CCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.8343, 1.34477, 0.98866
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1157.7689
Zero-point vibrational energy (Hartree): 0.135657
Internal energy at 0 K (Hartree): -459.016777
Internal energy at 298.15 K (Hartree): -459.008629
Enthalpy at 298.15 K (Hartree): -459.007684
Free energy at 298.15 K (Hartree): -459.049779
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1719.5152220161
Atomization energy at 298.15 K (kcal/mol): -1729.5114403861
Atomization enthalpy at 298.15 K (kcal/mol): -1738.993728885
Atomization free energy at 298.15 K (kcal/mol): -1603.828290285