Molecule SMILES: CC1(CC1C#N)OC=N
Rotational constants A, B, C (GHz): 3.10719, 0.97, 0.92258
Dipole moment mu (Debye): 0.9098
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1321.3431
Zero-point vibrational energy (Hartree): 0.134213
Internal energy at 0 K (Hartree): -418.007316
Internal energy at 298.15 K (Hartree): -417.998069
Enthalpy at 298.15 K (Hartree): -417.997125
Free energy at 298.15 K (Hartree): -418.041742
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1689.379102291
Atomization energy at 298.15 K (kcal/mol): -1698.68568827
Atomization enthalpy at 298.15 K (kcal/mol): -1708.168604278
Atomization free energy at 298.15 K (kcal/mol): -1574.4815768821