Molecule SMILES: OC12CC(O)(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.63981, 1.69088, 1.37805
Dipole moment mu (Debye): 1.2737
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 948.6913
Zero-point vibrational energy (Hartree): 0.110354
Internal energy at 0 K (Hartree): -457.739744
Internal energy at 298.15 K (Hartree): -457.731566
Enthalpy at 298.15 K (Hartree): -457.730621
Free energy at 298.15 K (Hartree): -457.772232
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1546.0171411331
Atomization energy at 298.15 K (kcal/mol): -1554.217428745
Atomization enthalpy at 298.15 K (kcal/mol): -1562.513725234
Atomization free energy at 298.15 K (kcal/mol): -1443.378631548