Molecule SMILES: OC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 4.88639, 1.3551, 1.2236
Dipole moment mu (Debye): 4.0137
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 981.1242
Zero-point vibrational energy (Hartree): 0.132023
Internal energy at 0 K (Hartree): -379.928856
Internal energy at 298.15 K (Hartree): -379.921049
Enthalpy at 298.15 K (Hartree): -379.920105
Free energy at 298.15 K (Hartree): -379.962305
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1543.992797099
Atomization energy at 298.15 K (kcal/mol): -1553.313815785
Atomization enthalpy at 298.15 K (kcal/mol): -1562.204363297
Atomization free energy at 298.15 K (kcal/mol): -1437.609313802