Molecule SMILES: N#CC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.20213, 1.91525, 1.24245
Dipole moment mu (Debye): 7.3137
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 967.6871
Zero-point vibrational energy (Hartree): 0.089345
Internal energy at 0 K (Hartree): -415.571467
Internal energy at 298.15 K (Hartree): -415.564042
Enthalpy at 298.15 K (Hartree): -415.563098
Free energy at 298.15 K (Hartree): -415.60379
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1416.565171978
Atomization energy at 298.15 K (kcal/mol): -1423.460868379
Atomization enthalpy at 298.15 K (kcal/mol): -1430.571800367
Atomization free energy at 298.15 K (kcal/mol): -1327.089918686