Molecule SMILES: OC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 4.27436, 0.92156, 0.78599
Dipole moment mu (Debye): 2.8538
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1340.7042
Zero-point vibrational energy (Hartree): 0.079997
Internal energy at 0 K (Hartree): -381.261616
Internal energy at 298.15 K (Hartree): -381.252829
Enthalpy at 298.15 K (Hartree): -381.251885
Free energy at 298.15 K (Hartree): -381.296338
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1286.8540416061
Atomization energy at 298.15 K (kcal/mol): -1292.006518005
Atomization enthalpy at 298.15 K (kcal/mol): -1298.525081497
Atomization free energy at 298.15 K (kcal/mol): -1208.3714909761