Molecule SMILES: CC(C=O)(C#C)C#C
Rotational constants A, B, C (GHz): 2.11143, 2.08816, 1.43458
Dipole moment mu (Debye): 1.9145
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 928.432
Zero-point vibrational energy (Hartree): 0.102175
Internal energy at 0 K (Hartree): -345.337252
Internal energy at 298.15 K (Hartree): -345.32826
Enthalpy at 298.15 K (Hartree): -345.327316
Free energy at 298.15 K (Hartree): -345.370644
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1470.649545179
Atomization energy at 298.15 K (kcal/mol): -1477.45111523
Atomization enthalpy at 298.15 K (kcal/mol): -1485.155670732
Atomization free energy at 298.15 K (kcal/mol): -1378.2174694791