Molecule SMILES: CC(=O)CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.42555, 1.0447, 0.84224
Dipole moment mu (Debye): 2.6055
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1406.8278
Zero-point vibrational energy (Hartree): 0.130668
Internal energy at 0 K (Hartree): -384.638569
Internal energy at 298.15 K (Hartree): -384.628232
Enthalpy at 298.15 K (Hartree): -384.627288
Free energy at 298.15 K (Hartree): -384.67481
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -1755.5380036701
Atomization energy at 298.15 K (kcal/mol): -1764.1618598571
Atomization enthalpy at 298.15 K (kcal/mol): -1773.644775865
Atomization free energy at 298.15 K (kcal/mol): -1642.395620934