Molecule SMILES: N#CC1CC(N1)C#N
Rotational constants A, B, C (GHz): 7.58576, 1.0808, 1.05476
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1056.1518
Zero-point vibrational energy (Hartree): 0.096966
Internal energy at 0 K (Hartree): -357.639066
Internal energy at 298.15 K (Hartree): -357.63185
Enthalpy at 298.15 K (Hartree): -357.630906
Free energy at 298.15 K (Hartree): -357.671067
Heat capacity at 298.15 K (cal/mol K): 25.457
Atomization energy at 0 K (kcal/mol): -1350.561265322
Atomization energy at 298.15 K (kcal/mol): -1357.587483595
Atomization enthalpy at 298.15 K (kcal/mol): -1364.699043092
Atomization free energy at 298.15 K (kcal/mol): -1263.273508404