Molecule SMILES: CC(C)(C#C)C#CC=O
Rotational constants A, B, C (GHz): 2.97491, 0.78665, 0.7194
Dipole moment mu (Debye): 3.3555
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1607.6004
Zero-point vibrational energy (Hartree): 0.131119
Internal energy at 0 K (Hartree): -384.63468
Internal energy at 298.15 K (Hartree): -384.624102
Enthalpy at 298.15 K (Hartree): -384.623158
Free energy at 298.15 K (Hartree): -384.67167
Heat capacity at 298.15 K (cal/mol K): 36.661
Atomization energy at 0 K (kcal/mol): -1753.0976211691
Atomization energy at 298.15 K (kcal/mol): -1761.5702476871
Atomization enthalpy at 298.15 K (kcal/mol): -1771.053163695
Atomization free energy at 298.15 K (kcal/mol): -1640.4252426741