Molecule SMILES: NC(C#N)C1CC1C#N
Rotational constants A, B, C (GHz): 2.2185, 1.26687, 0.97612
Dipole moment mu (Debye): 5.2535
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1225.9965
Zero-point vibrational energy (Hartree): 0.124818
Internal energy at 0 K (Hartree): -396.93313
Internal energy at 298.15 K (Hartree): -396.924103
Enthalpy at 298.15 K (Hartree): -396.923159
Free energy at 298.15 K (Hartree): -396.967682
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1630.898401036
Atomization energy at 298.15 K (kcal/mol): -1639.454486251
Atomization enthalpy at 298.15 K (kcal/mol): -1648.344406254
Atomization free energy at 298.15 K (kcal/mol): -1522.7133394