Molecule SMILES: N#CCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.14656, 1.48565, 1.07135
Dipole moment mu (Debye): 6.1784
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1141.1076
Zero-point vibrational energy (Hartree): 0.124818
Internal energy at 0 K (Hartree): -396.928072
Internal energy at 298.15 K (Hartree): -396.919512
Enthalpy at 298.15 K (Hartree): -396.918568
Free energy at 298.15 K (Hartree): -396.961782
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1627.724460514
Atomization energy at 298.15 K (kcal/mol): -1636.5735924321
Atomization enthalpy at 298.15 K (kcal/mol): -1645.463512435
Atomization free energy at 298.15 K (kcal/mol): -1519.0110363001