Molecule SMILES: COC12C3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.64058, 1.68133, 1.27359
Dipole moment mu (Debye): 3.1458
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1023.49
Zero-point vibrational energy (Hartree): 0.135213
Internal energy at 0 K (Hartree): -421.776934
Internal energy at 298.15 K (Hartree): -421.769009
Enthalpy at 298.15 K (Hartree): -421.768065
Free energy at 298.15 K (Hartree): -421.809754
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1705.6874336921
Atomization energy at 298.15 K (kcal/mol): -1715.8242140781
Atomization enthalpy at 298.15 K (kcal/mol): -1725.307130086
Atomization free energy at 298.15 K (kcal/mol): -1590.1423189951