Molecule SMILES: CC1NC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.16686, 1.24097, 1.04209
Dipole moment mu (Debye): 4.624
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1191.1196
Zero-point vibrational energy (Hartree): 0.161098
Internal energy at 0 K (Hartree): -382.077238
Internal energy at 298.15 K (Hartree): -382.069025
Enthalpy at 298.15 K (Hartree): -382.068081
Free energy at 298.15 K (Hartree): -382.109955
Heat capacity at 298.15 K (cal/mol K): 31.803
Atomization energy at 0 K (kcal/mol): -1869.589019438
Atomization energy at 298.15 K (kcal/mol): -1881.3221827201
Atomization enthalpy at 298.15 K (kcal/mol): -1891.991090738
Atomization free energy at 298.15 K (kcal/mol): -1740.504143048