Molecule SMILES: OC12C3CC(O)(C13)C2=O
Rotational constants A, B, C (GHz): 2.64999, 1.79133, 1.30736
Dipole moment mu (Debye): 4.6089
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 953.9053
Zero-point vibrational energy (Hartree): 0.110843
Internal energy at 0 K (Hartree): -457.715614
Internal energy at 298.15 K (Hartree): -457.707798
Enthalpy at 298.15 K (Hartree): -457.706853
Free energy at 298.15 K (Hartree): -457.747462
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1530.8753489631
Atomization energy at 298.15 K (kcal/mol): -1539.302794833
Atomization enthalpy at 298.15 K (kcal/mol): -1547.599091322
Atomization free energy at 298.15 K (kcal/mol): -1427.835233618