Molecule SMILES: CC12CCC1(CC#N)N2
Rotational constants A, B, C (GHz): 3.27064, 1.09239, 0.95444
Dipole moment mu (Debye): 4.9679
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1280.0894
Zero-point vibrational energy (Hartree): 0.159126
Internal energy at 0 K (Hartree): -382.050693
Internal energy at 298.15 K (Hartree): -382.041793
Enthalpy at 298.15 K (Hartree): -382.040849
Free energy at 298.15 K (Hartree): -382.084633
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1852.9317930331
Atomization energy at 298.15 K (kcal/mol): -1864.2338576321
Atomization enthalpy at 298.15 K (kcal/mol): -1874.90276565
Atomization free energy at 298.15 K (kcal/mol): -1724.6143601501