Molecule SMILES: COCC#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.81733, 0.617, 0.53472
Dipole moment mu (Debye): 3.6724
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1976.2988
Zero-point vibrational energy (Hartree): 0.108428
Internal energy at 0 K (Hartree): -420.549783
Internal energy at 298.15 K (Hartree): -420.539753
Enthalpy at 298.15 K (Hartree): -420.538809
Free energy at 298.15 K (Hartree): -420.586556
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -1563.4907567471
Atomization energy at 298.15 K (kcal/mol): -1570.5295252001
Atomization enthalpy at 298.15 K (kcal/mol): -1578.826449198
Atomization free energy at 298.15 K (kcal/mol): -1463.7971468991