Molecule SMILES: CC1CC2C(C#N)N2C1
Rotational constants A, B, C (GHz): 2.40486, 1.53951, 1.24565
Dipole moment mu (Debye): 3.0843
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1088.3328
Zero-point vibrational energy (Hartree): 0.161097
Internal energy at 0 K (Hartree): -382.071179
Internal energy at 298.15 K (Hartree): -382.063025
Enthalpy at 298.15 K (Hartree): -382.062081
Free energy at 298.15 K (Hartree): -382.104226
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1865.786942407
Atomization energy at 298.15 K (kcal/mol): -1877.5571287201
Atomization enthalpy at 298.15 K (kcal/mol): -1888.226036738
Atomization free energy at 298.15 K (kcal/mol): -1736.9091439871