Molecule SMILES: C#CC1(CC#N)CCN1
Rotational constants A, B, C (GHz): 2.43246, 1.33729, 1.06621
Dipole moment mu (Debye): 4.4641
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1172.3898
Zero-point vibrational energy (Hartree): 0.135307
Internal energy at 0 K (Hartree): -380.826235
Internal energy at 298.15 K (Hartree): -380.817305
Enthalpy at 298.15 K (Hartree): -380.81636
Free energy at 298.15 K (Hartree): -380.86022
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1712.424997825
Atomization energy at 298.15 K (kcal/mol): -1721.931131666
Atomization enthalpy at 298.15 K (kcal/mol): -1731.413420165
Atomization free energy at 298.15 K (kcal/mol): -1597.5067646191