Molecule SMILES: COC(=O)C(C)CC#C
Rotational constants A, B, C (GHz): 4.26162, 0.79316, 0.72632
Dipole moment mu (Debye): 1.8014
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1581.3588
Zero-point vibrational energy (Hartree): 0.155701
Internal energy at 0 K (Hartree): -423.032694
Internal energy at 298.15 K (Hartree): -423.022033
Enthalpy at 298.15 K (Hartree): -423.021089
Free energy at 298.15 K (Hartree): -423.069533
Heat capacity at 298.15 K (cal/mol K): 36.941
Atomization energy at 0 K (kcal/mol): -1865.836515618
Atomization energy at 298.15 K (kcal/mol): -1876.033536868
Atomization enthalpy at 298.15 K (kcal/mol): -1886.702444886
Atomization free energy at 298.15 K (kcal/mol): -1739.44239782