Molecule SMILES: CCC(C=O)(C#C)C#C
Rotational constants A, B, C (GHz): 1.55384, 1.44666, 1.33852
Dipole moment mu (Debye): 1.9325
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1174.7099
Zero-point vibrational energy (Hartree): 0.130641
Internal energy at 0 K (Hartree): -384.625963
Internal energy at 298.15 K (Hartree): -384.61564
Enthalpy at 298.15 K (Hartree): -384.614696
Free energy at 298.15 K (Hartree): -384.66125
Heat capacity at 298.15 K (cal/mol K): 36.91
Atomization energy at 0 K (kcal/mol): -1747.6276252161
Atomization energy at 298.15 K (kcal/mol): -1756.260266529
Atomization enthalpy at 298.15 K (kcal/mol): -1765.743182537
Atomization free energy at 298.15 K (kcal/mol): -1633.886598894