Molecule SMILES: C#CCN1CC2(C1)CN2
Rotational constants A, B, C (GHz): 5.10143, 0.83218, 0.77399
Dipole moment mu (Debye): 1.8074
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1483.2124
Zero-point vibrational energy (Hartree): 0.158214
Internal energy at 0 K (Hartree): -381.970575
Internal energy at 298.15 K (Hartree): -381.961725
Enthalpy at 298.15 K (Hartree): -381.96078
Free energy at 298.15 K (Hartree): -382.004518
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1802.657026971
Atomization energy at 298.15 K (kcal/mol): -1813.9904670201
Atomization enthalpy at 298.15 K (kcal/mol): -1824.658747529
Atomization free energy at 298.15 K (kcal/mol): -1674.3414766151