Molecule SMILES: C(C#CC#CC#N)O
Rotational constants A, B, C (GHz): 25.38693, 0.54691, 0.53717
Dipole moment mu (Debye): 6.6773
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1871.707
Zero-point vibrational energy (Hartree): 0.071054
Internal energy at 0 K (Hartree): -360.21621
Internal energy at 298.15 K (Hartree): -360.207978
Enthalpy at 298.15 K (Hartree): -360.207034
Free energy at 298.15 K (Hartree): -360.249553
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1246.433049371
Atomization energy at 298.15 K (kcal/mol): -1251.045240521
Atomization enthalpy at 298.15 K (kcal/mol): -1256.970808008
Atomization free energy at 298.15 K (kcal/mol): -1173.7185614691