Molecule SMILES: C#CCN1CC1C#N
Rotational constants A, B, C (GHz): 2.65125, 2.08908, 1.44552
Dipole moment mu (Debye): 3.0188
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 872.586
Zero-point vibrational energy (Hartree): 0.105896
Internal energy at 0 K (Hartree): -341.521078
Internal energy at 298.15 K (Hartree): -341.513208
Enthalpy at 298.15 K (Hartree): -341.512264
Free energy at 298.15 K (Hartree): -341.553504
Heat capacity at 298.15 K (cal/mol K): 28.265
Atomization energy at 0 K (kcal/mol): -1425.126904774
Atomization energy at 298.15 K (kcal/mol): -1432.6319124141
Atomization enthalpy at 298.15 K (kcal/mol): -1440.336467916
Atomization free energy at 298.15 K (kcal/mol): -1331.728465214