Molecule SMILES: CN1CC1C#C
Rotational constants A, B, C (GHz): 6.6252, 2.92578, 2.32381
Dipole moment mu (Debye): 0.9125
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 568.893
Zero-point vibrational energy (Hartree): 0.106781
Internal energy at 0 K (Hartree): -249.285024
Internal energy at 298.15 K (Hartree): -249.278639
Enthalpy at 298.15 K (Hartree): -249.277695
Free energy at 298.15 K (Hartree): -249.314555
Heat capacity at 298.15 K (cal/mol K): 23.195
Atomization energy at 0 K (kcal/mol): -1233.301168528
Atomization energy at 298.15 K (kcal/mol): -1240.84884678
Atomization enthalpy at 298.15 K (kcal/mol): -1247.961661295
Atomization free energy at 298.15 K (kcal/mol): -1149.962953256