Molecule SMILES: N#CC12CN1CC21CN1
Rotational constants A, B, C (GHz): 2.31263, 1.81031, 1.23098
Dipole moment mu (Debye): 4.1216
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1017.637
Zero-point vibrational energy (Hartree): 0.125259
Internal energy at 0 K (Hartree): -396.860899
Internal energy at 298.15 K (Hartree): -396.853321
Enthalpy at 298.15 K (Hartree): -396.852377
Free energy at 298.15 K (Hartree): -396.893003
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1585.572798457
Atomization energy at 298.15 K (kcal/mol): -1595.038144213
Atomization enthalpy at 298.15 K (kcal/mol): -1603.928064216
Atomization free energy at 298.15 K (kcal/mol): -1475.851594789