Molecule SMILES: C#CCN1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.13465, 0.76938, 0.72145
Dipole moment mu (Debye): 3.2722
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1523.809
Zero-point vibrational energy (Hartree): 0.135128
Internal energy at 0 K (Hartree): -380.818435
Internal energy at 298.15 K (Hartree): -380.809579
Enthalpy at 298.15 K (Hartree): -380.808635
Free energy at 298.15 K (Hartree): -380.852709
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1707.5304276251
Atomization energy at 298.15 K (kcal/mol): -1717.082997132
Atomization enthalpy at 298.15 K (kcal/mol): -1726.56591314
Atomization free energy at 298.15 K (kcal/mol): -1592.79354452