Molecule SMILES: CC(CC#C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.67061, 0.86785, 0.76581
Dipole moment mu (Debye): 2.6621
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1466.8616
Zero-point vibrational energy (Hartree): 0.131408
Internal energy at 0 K (Hartree): -384.638874
Internal energy at 298.15 K (Hartree): -384.628722
Enthalpy at 298.15 K (Hartree): -384.627777
Free energy at 298.15 K (Hartree): -384.674567
Heat capacity at 298.15 K (cal/mol K): 36.183
Atomization energy at 0 K (kcal/mol): -1755.7293939151
Atomization energy at 298.15 K (kcal/mol): -1764.4693392671
Atomization enthalpy at 298.15 K (kcal/mol): -1773.951627766
Atomization free energy at 298.15 K (kcal/mol): -1642.2431362471