Molecule SMILES: CC1OC2(CC12N)C#N
Rotational constants A, B, C (GHz): 2.84561, 1.33439, 1.09897
Dipole moment mu (Debye): 5.9645
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1138.1272
Zero-point vibrational energy (Hartree): 0.135071
Internal energy at 0 K (Hartree): -417.97611
Internal energy at 298.15 K (Hartree): -417.967381
Enthalpy at 298.15 K (Hartree): -417.966437
Free energy at 298.15 K (Hartree): -418.009186
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1669.7970564371
Atomization energy at 298.15 K (kcal/mol): -1679.4286920781
Atomization enthalpy at 298.15 K (kcal/mol): -1688.911608086
Atomization free energy at 298.15 K (kcal/mol): -1554.0523938781