Molecule SMILES: CCC#CCC(=O)C#N
Rotational constants A, B, C (GHz): 6.80624, 0.55281, 0.5171
Dipole moment mu (Debye): 3.9303
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 2055.5995
Zero-point vibrational energy (Hartree): 0.121052
Internal energy at 0 K (Hartree): -400.74471
Internal energy at 298.15 K (Hartree): -400.734485
Enthalpy at 298.15 K (Hartree): -400.733541
Free energy at 298.15 K (Hartree): -400.783108
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1673.5382650951
Atomization energy at 298.15 K (kcal/mol): -1681.3432220371
Atomization enthalpy at 298.15 K (kcal/mol): -1690.23314204
Atomization free energy at 298.15 K (kcal/mol): -1568.1267932391