Molecule SMILES: CN1CC1C#CCC#N
Rotational constants A, B, C (GHz): 3.72913, 0.72386, 0.64081
Dipole moment mu (Debye): 3.9253
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1703.7913
Zero-point vibrational energy (Hartree): 0.134628
Internal energy at 0 K (Hartree): -380.819072
Internal energy at 298.15 K (Hartree): -380.809553
Enthalpy at 298.15 K (Hartree): -380.808609
Free energy at 298.15 K (Hartree): -380.855598
Heat capacity at 298.15 K (cal/mol K): 33.13
Atomization energy at 0 K (kcal/mol): -1707.930150858
Atomization energy at 298.15 K (kcal/mol): -1717.0666818981
Atomization enthalpy at 298.15 K (kcal/mol): -1726.549597906
Atomization free energy at 298.15 K (kcal/mol): -1594.606418021