Molecule SMILES: CN1CC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.1114, 1.54902, 1.00243
Dipole moment mu (Debye): 4.3571
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1193.912
Zero-point vibrational energy (Hartree): 0.134454
Internal energy at 0 K (Hartree): -380.818938
Internal energy at 298.15 K (Hartree): -380.809851
Enthalpy at 298.15 K (Hartree): -380.808907
Free energy at 298.15 K (Hartree): -380.852955
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1707.846064652
Atomization energy at 298.15 K (kcal/mol): -1717.25367958
Atomization enthalpy at 298.15 K (kcal/mol): -1726.736595588
Atomization free energy at 298.15 K (kcal/mol): -1592.947911734