Molecule SMILES: CC#CC#CC(O)C#C
Rotational constants A, B, C (GHz): 4.4448, 0.55336, 0.50424
Dipole moment mu (Debye): 2.2573
Isotropic polarizability alpha (Bohr^3): 95.95
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 2122.1388
Zero-point vibrational energy (Hartree): 0.108613
Internal energy at 0 K (Hartree): -383.398884
Internal energy at 298.15 K (Hartree): -383.388466
Enthalpy at 298.15 K (Hartree): -383.387522
Free energy at 298.15 K (Hartree): -383.437816
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1605.4761289191
Atomization energy at 298.15 K (kcal/mol): -1612.2720513891
Atomization enthalpy at 298.15 K (kcal/mol): -1620.568975387
Atomization free energy at 298.15 K (kcal/mol): -1507.3933346741