Molecule SMILES: C#CCC(=O)C#C
Rotational constants A, B, C (GHz): 8.90113, 1.44646, 1.25373
Dipole moment mu (Debye): 2.9432
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 873.4893
Zero-point vibrational energy (Hartree): 0.074543
Internal energy at 0 K (Hartree): -306.056425
Internal energy at 298.15 K (Hartree): -306.04892
Enthalpy at 298.15 K (Hartree): -306.047976
Free energy at 298.15 K (Hartree): -306.08835
Heat capacity at 298.15 K (cal/mol K): 25.907
Atomization energy at 0 K (kcal/mol): -1198.618746098
Atomization energy at 298.15 K (kcal/mol): -1203.687136291
Atomization enthalpy at 298.15 K (kcal/mol): -1209.613331287
Atomization free energy at 298.15 K (kcal/mol): -1127.764194872