Molecule SMILES: CC(C#C)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.01207, 1.24011, 0.99914
Dipole moment mu (Debye): 1.8917
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1279.4941
Zero-point vibrational energy (Hartree): 0.131071
Internal energy at 0 K (Hartree): -384.639784
Internal energy at 298.15 K (Hartree): -384.629528
Enthalpy at 298.15 K (Hartree): -384.628584
Free energy at 298.15 K (Hartree): -384.676365
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1756.3004271051
Atomization energy at 298.15 K (kcal/mol): -1764.9751115211
Atomization enthalpy at 298.15 K (kcal/mol): -1774.458027529
Atomization free energy at 298.15 K (kcal/mol): -1643.371397429