Molecule SMILES: COC(C)C(=O)C#CC
Rotational constants A, B, C (GHz): 1.98457, 1.05368, 0.90214
Dipole moment mu (Debye): 2.7944
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1460.0997
Zero-point vibrational energy (Hartree): 0.15475
Internal energy at 0 K (Hartree): -423.009587
Internal energy at 298.15 K (Hartree): -422.998362
Enthalpy at 298.15 K (Hartree): -422.997417
Free energy at 298.15 K (Hartree): -423.048057
Heat capacity at 298.15 K (cal/mol K): 37.368
Atomization energy at 0 K (kcal/mol): -1851.3366651551
Atomization energy at 298.15 K (kcal/mol): -1861.179771329
Atomization enthalpy at 298.15 K (kcal/mol): -1871.848051838
Atomization free energy at 298.15 K (kcal/mol): -1725.966014536