Molecule SMILES: N#CC1C2OCC12C#N
Rotational constants A, B, C (GHz): 2.89359, 1.3404, 1.09744
Dipole moment mu (Debye): 2.3941
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1063.7361
Zero-point vibrational energy (Hartree): 0.089514
Internal energy at 0 K (Hartree): -415.580303
Internal energy at 298.15 K (Hartree): -415.5728
Enthalpy at 298.15 K (Hartree): -415.571856
Free energy at 298.15 K (Hartree): -415.612654
Heat capacity at 298.15 K (cal/mol K): 27.179
Atomization energy at 0 K (kcal/mol): -1422.1098415021
Atomization energy at 298.15 K (kcal/mol): -1428.956592201
Atomization enthalpy at 298.15 K (kcal/mol): -1436.067524189
Atomization free energy at 298.15 K (kcal/mol): -1332.652158462