Molecule SMILES: CCC(=O)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.2755, 1.23878, 0.83353
Dipole moment mu (Debye): 4.6795
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1324.845
Zero-point vibrational energy (Hartree): 0.109735
Internal energy at 0 K (Hartree): -416.841302
Internal energy at 298.15 K (Hartree): -416.83162
Enthalpy at 298.15 K (Hartree): -416.830676
Free energy at 298.15 K (Hartree): -416.87735
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1585.5464430791
Atomization energy at 298.15 K (kcal/mol): -1592.802957155
Atomization enthalpy at 298.15 K (kcal/mol): -1601.099881153
Atomization free energy at 298.15 K (kcal/mol): -1485.03769904