Molecule SMILES: CC(C#N)N1CC1C#N
Rotational constants A, B, C (GHz): 2.18672, 1.41373, 1.02143
Dipole moment mu (Debye): 5.6828
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1179.7484
Zero-point vibrational energy (Hartree): 0.123368
Internal energy at 0 K (Hartree): -396.919648
Internal energy at 298.15 K (Hartree): -396.910683
Enthalpy at 298.15 K (Hartree): -396.909738
Free energy at 298.15 K (Hartree): -396.953853
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1622.438324698
Atomization energy at 298.15 K (kcal/mol): -1631.033315471
Atomization enthalpy at 298.15 K (kcal/mol): -1639.922607965
Atomization free energy at 298.15 K (kcal/mol): -1514.035517439