Molecule SMILES: C#CC(C#N)N1CCC1
Rotational constants A, B, C (GHz): 2.35422, 1.36105, 1.02018
Dipole moment mu (Debye): 2.9592
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1197.9767
Zero-point vibrational energy (Hartree): 0.135071
Internal energy at 0 K (Hartree): -380.810917
Internal energy at 298.15 K (Hartree): -380.801996
Enthalpy at 298.15 K (Hartree): -380.801051
Free energy at 298.15 K (Hartree): -380.844991
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1702.812814963
Atomization energy at 298.15 K (kcal/mol): -1712.324596385
Atomization enthalpy at 298.15 K (kcal/mol): -1721.806884884
Atomization free energy at 298.15 K (kcal/mol): -1587.9504300581