Molecule SMILES: C(CC(=O)CC#N)C#N
Rotational constants A, B, C (GHz): 7.89338, 0.59297, 0.55716
Dipole moment mu (Debye): 2.3671
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1819.9348
Zero-point vibrational energy (Hartree): 0.110291
Internal energy at 0 K (Hartree): -416.85362
Internal energy at 298.15 K (Hartree): -416.84398
Enthalpy at 298.15 K (Hartree): -416.843036
Free energy at 298.15 K (Hartree): -416.89092
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1593.276098941
Atomization energy at 298.15 K (kcal/mol): -1600.558968395
Atomization enthalpy at 298.15 K (kcal/mol): -1608.855892393
Atomization free energy at 298.15 K (kcal/mol): -1493.55299617