Molecule SMILES: CC(CC#C)(C=O)C#C
Rotational constants A, B, C (GHz): 2.49463, 1.16722, 1.00138
Dipole moment mu (Debye): 2.5179
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1244.7738
Zero-point vibrational energy (Hartree): 0.130485
Internal energy at 0 K (Hartree): -384.627975
Internal energy at 298.15 K (Hartree): -384.617711
Enthalpy at 298.15 K (Hartree): -384.616767
Free energy at 298.15 K (Hartree): -384.663273
Heat capacity at 298.15 K (cal/mol K): 36.889
Atomization energy at 0 K (kcal/mol): -1748.8901733241
Atomization energy at 298.15 K (kcal/mol): -1757.5598376681
Atomization enthalpy at 298.15 K (kcal/mol): -1767.042753676
Atomization free energy at 298.15 K (kcal/mol): -1635.1560496011