Molecule SMILES: CC(C#C)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.12426, 1.42568, 0.88636
Dipole moment mu (Debye): 4.3696
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1240.2315
Zero-point vibrational energy (Hartree): 0.110202
Internal energy at 0 K (Hartree): -379.65591
Internal energy at 298.15 K (Hartree): -379.64638
Enthalpy at 298.15 K (Hartree): -379.645436
Free energy at 298.15 K (Hartree): -379.690609
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1605.8871473141
Atomization energy at 298.15 K (kcal/mol): -1613.2396702671
Atomization enthalpy at 298.15 K (kcal/mol): -1621.536594265
Atomization free energy at 298.15 K (kcal/mol): -1504.7879173061