Molecule SMILES: OC1(CC2CN2C1)C#N
Rotational constants A, B, C (GHz): 3.58587, 1.24939, 1.21758
Dipole moment mu (Debye): 2.7023
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1065.1996
Zero-point vibrational energy (Hartree): 0.137027
Internal energy at 0 K (Hartree): -417.995856
Internal energy at 298.15 K (Hartree): -417.988025
Enthalpy at 298.15 K (Hartree): -417.987081
Free energy at 298.15 K (Hartree): -418.027889
Heat capacity at 298.15 K (cal/mol K): 30.574
Atomization energy at 0 K (kcal/mol): -1682.187849151
Atomization energy at 298.15 K (kcal/mol): -1692.382987874
Atomization enthalpy at 298.15 K (kcal/mol): -1701.865903882
Atomization free energy at 298.15 K (kcal/mol): -1565.788694705