Molecule SMILES: C(C=O)C#CCC#N
Rotational constants A, B, C (GHz): 7.46949, 0.6638, 0.64884
Dipole moment mu (Debye): 2.297
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1616.8307
Zero-point vibrational energy (Hartree): 0.092871
Internal energy at 0 K (Hartree): -361.451796
Internal energy at 298.15 K (Hartree): -361.443053
Enthalpy at 298.15 K (Hartree): -361.442108
Free energy at 298.15 K (Hartree): -361.488245
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1393.9227647311
Atomization energy at 298.15 K (kcal/mol): -1399.9914042701
Atomization enthalpy at 298.15 K (kcal/mol): -1407.102336258
Atomization free energy at 298.15 K (kcal/mol): -1309.7863580111