Molecule SMILES: N#CC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.16899, 2.01806, 1.18298
Dipole moment mu (Debye): 3.4788
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 990.4517
Zero-point vibrational energy (Hartree): 0.102116
Internal energy at 0 K (Hartree): -395.670891
Internal energy at 298.15 K (Hartree): -395.663569
Enthalpy at 298.15 K (Hartree): -395.662625
Free energy at 298.15 K (Hartree): -395.702752
Heat capacity at 298.15 K (cal/mol K): 27.545
Atomization energy at 0 K (kcal/mol): -1466.683688299
Atomization energy at 298.15 K (kcal/mol): -1474.532570871
Atomization enthalpy at 298.15 K (kcal/mol): -1482.236498864
Atomization free energy at 298.15 K (kcal/mol): -1370.180961716