Molecule SMILES: N#CC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.54088, 1.42085, 1.10656
Dipole moment mu (Debye): 3.4855
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1078.3545
Zero-point vibrational energy (Hartree): 0.10191
Internal energy at 0 K (Hartree): -395.702438
Internal energy at 298.15 K (Hartree): -395.694826
Enthalpy at 298.15 K (Hartree): -395.693882
Free energy at 298.15 K (Hartree): -395.734924
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1486.479714722
Atomization energy at 298.15 K (kcal/mol): -1494.146619684
Atomization enthalpy at 298.15 K (kcal/mol): -1501.850547677
Atomization free energy at 298.15 K (kcal/mol): -1390.369181264