Molecule SMILES: N#CC12C3CC1CCN23
Rotational constants A, B, C (GHz): 3.05724, 1.48164, 1.40305
Dipole moment mu (Debye): 4.9668
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 991.5924
Zero-point vibrational energy (Hartree): 0.138971
Internal energy at 0 K (Hartree): -380.853259
Internal energy at 298.15 K (Hartree): -380.84636
Enthalpy at 298.15 K (Hartree): -380.845416
Free energy at 298.15 K (Hartree): -380.88452
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1729.382801041
Atomization energy at 298.15 K (kcal/mol): -1740.1634056611
Atomization enthalpy at 298.15 K (kcal/mol): -1749.646321669
Atomization free energy at 298.15 K (kcal/mol): -1612.755233319