Molecule SMILES: N#CC#CC1CC2CN12
Rotational constants A, B, C (GHz): 5.25642, 0.775, 0.73689
Dipole moment mu (Debye): 4.9874
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1487.8051
Zero-point vibrational energy (Hartree): 0.113446
Internal energy at 0 K (Hartree): -379.60589
Internal energy at 298.15 K (Hartree): -379.598094
Enthalpy at 298.15 K (Hartree): -379.59715
Free energy at 298.15 K (Hartree): -379.638956
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1574.499147134
Atomization energy at 298.15 K (kcal/mol): -1582.9397706931
Atomization enthalpy at 298.15 K (kcal/mol): -1591.236694691
Atomization free energy at 298.15 K (kcal/mol): -1472.375194929