Molecule SMILES: OC1CCN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.14852, 1.77702, 1.45193
Dipole moment mu (Debye): 3.8025
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 981.1416
Zero-point vibrational energy (Hartree): 0.137472
Internal energy at 0 K (Hartree): -417.992982
Internal energy at 298.15 K (Hartree): -417.985025
Enthalpy at 298.15 K (Hartree): -417.984081
Free energy at 298.15 K (Hartree): -418.025491
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1680.384388285
Atomization energy at 298.15 K (kcal/mol): -1690.5004608741
Atomization enthalpy at 298.15 K (kcal/mol): -1699.983376882
Atomization free energy at 298.15 K (kcal/mol): -1564.283928123