Molecule SMILES: C#CC(=O)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.39179, 1.40309, 0.93219
Dipole moment mu (Debye): 5.2038
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.3142
LUMO energy (Hartree): -0.106
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1144.4799
Zero-point vibrational energy (Hartree): 0.062809
Internal energy at 0 K (Hartree): -414.386603
Internal energy at 298.15 K (Hartree): -414.377784
Enthalpy at 298.15 K (Hartree): -414.376839
Free energy at 298.15 K (Hartree): -414.421382
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1300.903968116
Atomization energy at 298.15 K (kcal/mol): -1305.147811483
Atomization enthalpy at 298.15 K (kcal/mol): -1311.072123952
Atomization free energy at 298.15 K (kcal/mol): -1226.3408387001