Molecule SMILES: CN1CC1(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.23096, 1.48972, 1.14609
Dipole moment mu (Debye): 2.434
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1156.866
Zero-point vibrational energy (Hartree): 0.157983
Internal energy at 0 K (Hartree): -381.975199
Internal energy at 298.15 K (Hartree): -381.965991
Enthalpy at 298.15 K (Hartree): -381.965046
Free energy at 298.15 K (Hartree): -382.008958
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1805.558628587
Atomization energy at 298.15 K (kcal/mol): -1816.667420414
Atomization enthalpy at 298.15 K (kcal/mol): -1827.335700923
Atomization free energy at 298.15 K (kcal/mol): -1677.127616575