Molecule SMILES: N#CC12CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.79016, 1.39678, 1.37131
Dipole moment mu (Debye): 5.3487
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 984.7581
Zero-point vibrational energy (Hartree): 0.139877
Internal energy at 0 K (Hartree): -380.885915
Internal energy at 298.15 K (Hartree): -380.879386
Enthalpy at 298.15 K (Hartree): -380.878441
Free energy at 298.15 K (Hartree): -380.916708
Heat capacity at 298.15 K (cal/mol K): 26.782
Atomization energy at 0 K (kcal/mol): -1749.874734945
Atomization energy at 298.15 K (kcal/mol): -1760.8875178951
Atomization enthalpy at 298.15 K (kcal/mol): -1770.369806394
Atomization free energy at 298.15 K (kcal/mol): -1632.9534930111