Molecule SMILES: C#CCCC(=O)CC#N
Rotational constants A, B, C (GHz): 7.77271, 0.59453, 0.55791
Dipole moment mu (Debye): 5.0517
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1854.8899
Zero-point vibrational energy (Hartree): 0.120595
Internal energy at 0 K (Hartree): -400.746666
Internal energy at 298.15 K (Hartree): -400.736678
Enthalpy at 298.15 K (Hartree): -400.735734
Free energy at 298.15 K (Hartree): -400.783992
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1674.7656726991
Atomization energy at 298.15 K (kcal/mol): -1682.719349274
Atomization enthalpy at 298.15 K (kcal/mol): -1691.609269277
Atomization free energy at 298.15 K (kcal/mol): -1568.6815111951