Molecule SMILES: N#CCC1CC2CN12
Rotational constants A, B, C (GHz): 4.97536, 1.35229, 1.20394
Dipole moment mu (Debye): 5.266
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 995.6672
Zero-point vibrational energy (Hartree): 0.131707
Internal energy at 0 K (Hartree): -342.748744
Internal energy at 298.15 K (Hartree): -342.741575
Enthalpy at 298.15 K (Hartree): -342.740631
Free energy at 298.15 K (Hartree): -342.780626
Heat capacity at 298.15 K (cal/mol K): 26.705
Atomization energy at 0 K (kcal/mol): -1567.646748854
Atomization energy at 298.15 K (kcal/mol): -1577.3687457911
Atomization enthalpy at 298.15 K (kcal/mol): -1586.259293303
Atomization free energy at 298.15 K (kcal/mol): -1460.535982626