Molecule SMILES: CC#CC(C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.05581, 1.10179, 0.91973
Dipole moment mu (Debye): 5.0645
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1361.6938
Zero-point vibrational energy (Hartree): 0.109627
Internal energy at 0 K (Hartree): -379.661123
Internal energy at 298.15 K (Hartree): -379.650929
Enthalpy at 298.15 K (Hartree): -379.649985
Free energy at 298.15 K (Hartree): -379.697826
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1609.158351731
Atomization energy at 298.15 K (kcal/mol): -1616.0942087081
Atomization enthalpy at 298.15 K (kcal/mol): -1624.391132706
Atomization free energy at 298.15 K (kcal/mol): -1509.3166497591