Molecule SMILES: N#CC12CCC1CCN2
Rotational constants A, B, C (GHz): 2.27225, 1.70182, 1.2881
Dipole moment mu (Debye): 5.0397
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1057.7967
Zero-point vibrational energy (Hartree): 0.162218
Internal energy at 0 K (Hartree): -382.076709
Internal energy at 298.15 K (Hartree): -382.068826
Enthalpy at 298.15 K (Hartree): -382.067882
Free energy at 298.15 K (Hartree): -382.109347
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1869.257067177
Atomization energy at 298.15 K (kcal/mol): -1881.1973084291
Atomization enthalpy at 298.15 K (kcal/mol): -1891.866216447
Atomization free energy at 298.15 K (kcal/mol): -1740.1226175761