Molecule SMILES: OC1(CC2CC1N2)C#N
Rotational constants A, B, C (GHz): 2.9422, 1.5531, 1.33587
Dipole moment mu (Debye): 5.288
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 987.1075
Zero-point vibrational energy (Hartree): 0.138365
Internal energy at 0 K (Hartree): -417.988373
Internal energy at 298.15 K (Hartree): -417.981133
Enthalpy at 298.15 K (Hartree): -417.980189
Free energy at 298.15 K (Hartree): -418.019843
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1677.4921993041
Atomization energy at 298.15 K (kcal/mol): -1688.058195846
Atomization enthalpy at 298.15 K (kcal/mol): -1697.541111854
Atomization free energy at 298.15 K (kcal/mol): -1560.739757291