Molecule SMILES: OC12CC1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.67356, 1.60687, 1.18321
Dipole moment mu (Debye): 1.9979
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1013.0915
Zero-point vibrational energy (Hartree): 0.111596
Internal energy at 0 K (Hartree): -457.796701
Internal energy at 298.15 K (Hartree): -457.789041
Enthalpy at 298.15 K (Hartree): -457.788097
Free energy at 298.15 K (Hartree): -457.828804
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1581.7581712461
Atomization energy at 298.15 K (kcal/mol): -1590.28350852
Atomization enthalpy at 298.15 K (kcal/mol): -1598.580432518
Atomization free energy at 298.15 K (kcal/mol): -1478.8780706961