Molecule SMILES: CC1(CC1)CNCC#N
Rotational constants A, B, C (GHz): 2.59364, 1.07614, 0.92252
Dipole moment mu (Debye): 2.9676
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1359.8761
Zero-point vibrational energy (Hartree): 0.181971
Internal energy at 0 K (Hartree): -383.25794
Internal energy at 298.15 K (Hartree): -383.24793
Enthalpy at 298.15 K (Hartree): -383.246985
Free energy at 298.15 K (Hartree): -383.294288
Heat capacity at 298.15 K (cal/mol K): 36.583
Atomization energy at 0 K (kcal/mol): -1982.6385308421
Atomization energy at 298.15 K (kcal/mol): -1995.0211659391
Atomization enthalpy at 298.15 K (kcal/mol): -2006.875438458
Atomization free energy at 298.15 K (kcal/mol): -1842.461177859