Molecule SMILES: CC1NC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.26303, 1.55459, 1.06506
Dipole moment mu (Debye): 4.6361
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1174.8376
Zero-point vibrational energy (Hartree): 0.159125
Internal energy at 0 K (Hartree): -382.051052
Internal energy at 298.15 K (Hartree): -382.042205
Enthalpy at 298.15 K (Hartree): -382.041261
Free energy at 298.15 K (Hartree): -382.084888
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1853.1570687641
Atomization energy at 298.15 K (kcal/mol): -1864.4923913401
Atomization enthalpy at 298.15 K (kcal/mol): -1875.161299358
Atomization free energy at 298.15 K (kcal/mol): -1724.774374945