Molecule SMILES: O=C(C#N)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.39894, 1.37398, 0.93535
Dipole moment mu (Debye): 4.0787
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.3111
LUMO energy (Hartree): -0.1185
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1150.1053
Zero-point vibrational energy (Hartree): 0.062611
Internal energy at 0 K (Hartree): -414.380336
Internal energy at 298.15 K (Hartree): -414.37146
Enthalpy at 298.15 K (Hartree): -414.370516
Free energy at 298.15 K (Hartree): -414.415046
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1296.971369213
Atomization energy at 298.15 K (kcal/mol): -1301.1794445671
Atomization enthalpy at 298.15 K (kcal/mol): -1307.104384545
Atomization free energy at 298.15 K (kcal/mol): -1222.364941676