Molecule SMILES: C#CC(CO)(C#C)C#C
Rotational constants A, B, C (GHz): 1.69512, 1.47011, 1.2937
Dipole moment mu (Debye): 1.7457
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1132.0228
Zero-point vibrational energy (Hartree): 0.106555
Internal energy at 0 K (Hartree): -383.357212
Internal energy at 298.15 K (Hartree): -383.346813
Enthalpy at 298.15 K (Hartree): -383.345869
Free energy at 298.15 K (Hartree): -383.392367
Heat capacity at 298.15 K (cal/mol K): 37.099
Atomization energy at 0 K (kcal/mol): -1579.3265738711
Atomization energy at 298.15 K (kcal/mol): -1586.134419012
Atomization enthalpy at 298.15 K (kcal/mol): -1594.43134301
Atomization free energy at 298.15 K (kcal/mol): -1478.873678133