Molecule SMILES: C#CCC#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.21032, 0.74646, 0.60788
Dipole moment mu (Debye): 4.8662
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1675.1269
Zero-point vibrational energy (Hartree): 0.074254
Internal energy at 0 K (Hartree): -398.291935
Internal energy at 298.15 K (Hartree): -398.282704
Enthalpy at 298.15 K (Hartree): -398.28176
Free energy at 298.15 K (Hartree): -398.328309
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1390.103117448
Atomization energy at 298.15 K (kcal/mol): -1394.9776073601
Atomization enthalpy at 298.15 K (kcal/mol): -1401.495543343
Atomization free energy at 298.15 K (kcal/mol): -1310.16349092