Molecule SMILES: NC1CC1(OC=N)C#N
Rotational constants A, B, C (GHz): 2.48835, 1.39095, 1.06092
Dipole moment mu (Debye): 4.2678
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1136.3622
Zero-point vibrational energy (Hartree): 0.123952
Internal energy at 0 K (Hartree): -434.041857
Internal energy at 298.15 K (Hartree): -434.03298
Enthalpy at 298.15 K (Hartree): -434.032036
Free energy at 298.15 K (Hartree): -434.075568
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1562.449719316
Atomization energy at 298.15 K (kcal/mol): -1571.099303372
Atomization enthalpy at 298.15 K (kcal/mol): -1579.989223375
Atomization free energy at 298.15 K (kcal/mol): -1453.480898939