Molecule SMILES: C#CC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.53547, 1.624, 1.15809
Dipole moment mu (Debye): 5.2682
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1048.2437
Zero-point vibrational energy (Hartree): 0.111872
Internal energy at 0 K (Hartree): -379.591591
Internal energy at 298.15 K (Hartree): -379.583661
Enthalpy at 298.15 K (Hartree): -379.582717
Free energy at 298.15 K (Hartree): -379.623894
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1565.526395943
Atomization energy at 298.15 K (kcal/mol): -1573.8829332961
Atomization enthalpy at 298.15 K (kcal/mol): -1582.179857294
Atomization free energy at 298.15 K (kcal/mol): -1462.923654371