Molecule SMILES: C#CCCCC(=O)C#N
Rotational constants A, B, C (GHz): 6.2081, 0.57642, 0.53258
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1923.5523
Zero-point vibrational energy (Hartree): 0.120896
Internal energy at 0 K (Hartree): -400.737959
Internal energy at 298.15 K (Hartree): -400.728058
Enthalpy at 298.15 K (Hartree): -400.727114
Free energy at 298.15 K (Hartree): -400.774279
Heat capacity at 298.15 K (cal/mol K): 33.83
Atomization energy at 0 K (kcal/mol): -1669.3019518361
Atomization energy at 298.15 K (kcal/mol): -1677.3102216941
Atomization enthalpy at 298.15 K (kcal/mol): -1686.200141697
Atomization free energy at 298.15 K (kcal/mol): -1562.5865162781