Molecule SMILES: N#CCN1CCC1C#N
Rotational constants A, B, C (GHz): 3.10022, 1.00144, 0.81287
Dipole moment mu (Debye): 4.5271
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1353.4172
Zero-point vibrational energy (Hartree): 0.124623
Internal energy at 0 K (Hartree): -396.923184
Internal energy at 298.15 K (Hartree): -396.91462
Enthalpy at 298.15 K (Hartree): -396.913676
Free energy at 298.15 K (Hartree): -396.957334
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1624.657196522
Atomization energy at 298.15 K (kcal/mol): -1633.5038184041
Atomization enthalpy at 298.15 K (kcal/mol): -1642.393738407
Atomization free energy at 298.15 K (kcal/mol): -1516.219876268