Molecule SMILES: C#CC1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.86264, 1.76315, 1.27314
Dipole moment mu (Debye): 4.6412
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 947.7357
Zero-point vibrational energy (Hartree): 0.106177
Internal energy at 0 K (Hartree): -341.534712
Internal energy at 298.15 K (Hartree): -341.526773
Enthalpy at 298.15 K (Hartree): -341.525828
Free energy at 298.15 K (Hartree): -341.567328
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1433.6823624801
Atomization energy at 298.15 K (kcal/mol): -1441.1440719991
Atomization enthalpy at 298.15 K (kcal/mol): -1448.847999992
Atomization free energy at 298.15 K (kcal/mol): -1340.40314963