Molecule SMILES: N#CC1CCC2NC2C1
Rotational constants A, B, C (GHz): 3.5897, 1.14917, 0.96886
Dipole moment mu (Debye): 5.2576
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1220.9629
Zero-point vibrational energy (Hartree): 0.162875
Internal energy at 0 K (Hartree): -382.081861
Internal energy at 298.15 K (Hartree): -382.074086
Enthalpy at 298.15 K (Hartree): -382.073142
Free energy at 298.15 K (Hartree): -382.114242
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1872.489993545
Atomization energy at 298.15 K (kcal/mol): -1884.4980057691
Atomization enthalpy at 298.15 K (kcal/mol): -1895.166913787
Atomization free energy at 298.15 K (kcal/mol): -1743.194274131