Molecule SMILES: N#CC1COC1C#N
Rotational constants A, B, C (GHz): 2.61849, 2.19767, 1.3356
Dipole moment mu (Debye): 5.3571
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.3068
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 861.9007
Zero-point vibrational energy (Hartree): 0.084142
Internal energy at 0 K (Hartree): -377.511548
Internal energy at 298.15 K (Hartree): -377.504351
Enthalpy at 298.15 K (Hartree): -377.503407
Free energy at 298.15 K (Hartree): -377.543843
Heat capacity at 298.15 K (cal/mol K): 24.569
Atomization energy at 0 K (kcal/mol): -1282.813511155
Atomization energy at 298.15 K (kcal/mol): -1288.963099355
Atomization enthalpy at 298.15 K (kcal/mol): -1295.481662847
Atomization free energy at 298.15 K (kcal/mol): -1202.447806016