Molecule SMILES: N#CC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.6118, 1.61589, 1.16957
Dipole moment mu (Debye): 5.1041
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1022.7233
Zero-point vibrational energy (Hartree): 0.101435
Internal energy at 0 K (Hartree): -395.693072
Internal energy at 298.15 K (Hartree): -395.685466
Enthalpy at 298.15 K (Hartree): -395.684521
Free energy at 298.15 K (Hartree): -395.725236
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1480.602465428
Atomization energy at 298.15 K (kcal/mol): -1488.2731354441
Atomization enthalpy at 298.15 K (kcal/mol): -1495.976435928
Atomization free energy at 298.15 K (kcal/mol): -1384.289874072