Molecule SMILES: CCC(=O)C#CCC#N
Rotational constants A, B, C (GHz): 5.74245, 0.56235, 0.51706
Dipole moment mu (Debye): 5.5758
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 2046.2996
Zero-point vibrational energy (Hartree): 0.121338
Internal energy at 0 K (Hartree): -400.750467
Internal energy at 298.15 K (Hartree): -400.740324
Enthalpy at 298.15 K (Hartree): -400.73938
Free energy at 298.15 K (Hartree): -400.788461
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1677.1508344081
Atomization energy at 298.15 K (kcal/mol): -1685.007247088
Atomization enthalpy at 298.15 K (kcal/mol): -1693.897167091
Atomization free energy at 298.15 K (kcal/mol): -1571.485848916