Molecule SMILES: CC12OC1(CC2=O)C#C
Rotational constants A, B, C (GHz): 2.98022, 1.34542, 1.10376
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1100.0163
Zero-point vibrational energy (Hartree): 0.10881
Internal energy at 0 K (Hartree): -420.574903
Internal energy at 298.15 K (Hartree): -420.566275
Enthalpy at 298.15 K (Hartree): -420.565331
Free energy at 298.15 K (Hartree): -420.608179
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1579.2537828271
Atomization energy at 298.15 K (kcal/mol): -1587.1723188981
Atomization enthalpy at 298.15 K (kcal/mol): -1595.469242896
Atomization free energy at 298.15 K (kcal/mol): -1477.365774006