Molecule SMILES: C#CC1CN1CCC#N
Rotational constants A, B, C (GHz): 3.22898, 0.82613, 0.69474
Dipole moment mu (Debye): 3.9317
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1559.2741
Zero-point vibrational energy (Hartree): 0.134388
Internal energy at 0 K (Hartree): -380.817867
Internal energy at 298.15 K (Hartree): -380.808625
Enthalpy at 298.15 K (Hartree): -380.807681
Free energy at 298.15 K (Hartree): -380.852843
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1707.174002513
Atomization energy at 298.15 K (kcal/mol): -1716.4843535461
Atomization enthalpy at 298.15 K (kcal/mol): -1725.967269554
Atomization free energy at 298.15 K (kcal/mol): -1592.877630726