Molecule SMILES: C#CC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.80147, 2.01286, 1.40985
Dipole moment mu (Debye): 2.3975
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 909.3929
Zero-point vibrational energy (Hartree): 0.130432
Internal energy at 0 K (Hartree): -342.689208
Internal energy at 298.15 K (Hartree): -342.68146
Enthalpy at 298.15 K (Hartree): -342.680516
Free energy at 298.15 K (Hartree): -342.721288
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1530.28737303
Atomization energy at 298.15 K (kcal/mol): -1539.6460422561
Atomization enthalpy at 298.15 K (kcal/mol): -1548.536589768
Atomization free energy at 298.15 K (kcal/mol): -1423.3008535841