Molecule SMILES: CCC#CC(=O)C#CC
Rotational constants A, B, C (GHz): 2.29277, 0.7202, 0.55368
Dipole moment mu (Debye): 4.2766
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1991.1016
Zero-point vibrational energy (Hartree): 0.13231
Internal energy at 0 K (Hartree): -384.658661
Internal energy at 298.15 K (Hartree): -384.647769
Enthalpy at 298.15 K (Hartree): -384.646824
Free energy at 298.15 K (Hartree): -384.699487
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1768.145914498
Atomization energy at 298.15 K (kcal/mol): -1776.4215031901
Atomization enthalpy at 298.15 K (kcal/mol): -1785.903791689
Atomization free energy at 298.15 K (kcal/mol): -1657.880660527