Molecule SMILES: O=C1CC(N1)C#CC#N
Rotational constants A, B, C (GHz): 6.22469, 0.63597, 0.6287
Dipole moment mu (Debye): 3.483
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1670.2563
Zero-point vibrational energy (Hartree): 0.089159
Internal energy at 0 K (Hartree): -415.610956
Internal energy at 298.15 K (Hartree): -415.602734
Enthalpy at 298.15 K (Hartree): -415.601789
Free energy at 298.15 K (Hartree): -415.645017
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1441.344874879
Atomization energy at 298.15 K (kcal/mol): -1447.7404466071
Atomization enthalpy at 298.15 K (kcal/mol): -1454.850751086
Atomization free energy at 298.15 K (kcal/mol): -1352.960232229