Molecule SMILES: CC(C#N)N1C2CCC12
Rotational constants A, B, C (GHz): 2.84527, 1.28705, 1.06325
Dipole moment mu (Debye): 4.4846
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1187.6129
Zero-point vibrational energy (Hartree): 0.159302
Internal energy at 0 K (Hartree): -382.035725
Internal energy at 298.15 K (Hartree): -382.027128
Enthalpy at 298.15 K (Hartree): -382.026184
Free energy at 298.15 K (Hartree): -382.069442
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1843.539238321
Atomization energy at 298.15 K (kcal/mol): -1855.031438147
Atomization enthalpy at 298.15 K (kcal/mol): -1865.700346165
Atomization free energy at 298.15 K (kcal/mol): -1715.081870931