Molecule SMILES: CC1CC2(NCC12)C#N
Rotational constants A, B, C (GHz): 3.24962, 1.30084, 1.10528
Dipole moment mu (Debye): 3.5644
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1145.8144
Zero-point vibrational energy (Hartree): 0.160586
Internal energy at 0 K (Hartree): -382.049496
Internal energy at 298.15 K (Hartree): -382.041187
Enthalpy at 298.15 K (Hartree): -382.040243
Free energy at 298.15 K (Hartree): -382.082318
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1852.18066476
Atomization energy at 298.15 K (kcal/mol): -1863.853587178
Atomization enthalpy at 298.15 K (kcal/mol): -1874.522495196
Atomization free energy at 298.15 K (kcal/mol): -1723.161676815