Molecule SMILES: CC(CC#C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.4169, 1.24322, 1.03683
Dipole moment mu (Debye): 4.3136
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1181.2298
Zero-point vibrational energy (Hartree): 0.10984
Internal energy at 0 K (Hartree): -379.657196
Internal energy at 298.15 K (Hartree): -379.647622
Enthalpy at 298.15 K (Hartree): -379.646678
Free energy at 298.15 K (Hartree): -379.691603
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1606.6941238881
Atomization energy at 298.15 K (kcal/mol): -1614.0190364451
Atomization enthalpy at 298.15 K (kcal/mol): -1622.315960443
Atomization free energy at 298.15 K (kcal/mol): -1505.4116612521