Molecule SMILES: N#CC1CNC2CC2N1
Rotational constants A, B, C (GHz): 3.64662, 1.1965, 1.00615
Dipole moment mu (Debye): 3.8259
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1173.1745
Zero-point vibrational energy (Hartree): 0.15093
Internal energy at 0 K (Hartree): -398.106565
Internal energy at 298.15 K (Hartree): -398.098778
Enthalpy at 298.15 K (Hartree): -398.097834
Free energy at 298.15 K (Hartree): -398.138921
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1739.387804537
Atomization energy at 298.15 K (kcal/mol): -1750.4991064
Atomization enthalpy at 298.15 K (kcal/mol): -1760.575018413
Atomization free energy at 298.15 K (kcal/mol): -1616.453771365