Molecule SMILES: N#CC12N=CN3CC1C23
Rotational constants A, B, C (GHz): 4.08355, 1.55004, 1.31066
Dipole moment mu (Debye): 4.7007
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 924.0718
Zero-point vibrational energy (Hartree): 0.103044
Internal energy at 0 K (Hartree): -395.681678
Internal energy at 298.15 K (Hartree): -395.675328
Enthalpy at 298.15 K (Hartree): -395.674384
Free energy at 298.15 K (Hartree): -395.712331
Heat capacity at 298.15 K (cal/mol K): 25.188
Atomization energy at 0 K (kcal/mol): -1473.452627882
Atomization energy at 298.15 K (kcal/mol): -1481.911449202
Atomization enthalpy at 298.15 K (kcal/mol): -1489.615377195
Atomization free energy at 298.15 K (kcal/mol): -1376.191870427