Molecule SMILES: N#CC12NC3C1CCC23
Rotational constants A, B, C (GHz): 2.72723, 1.69069, 1.35891
Dipole moment mu (Debye): 4.5115
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 979.4397
Zero-point vibrational energy (Hartree): 0.139215
Internal energy at 0 K (Hartree): -380.830565
Internal energy at 298.15 K (Hartree): -380.823718
Enthalpy at 298.15 K (Hartree): -380.822774
Free energy at 298.15 K (Hartree): -380.86184
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1715.142111795
Atomization energy at 298.15 K (kcal/mol): -1725.955346883
Atomization enthalpy at 298.15 K (kcal/mol): -1735.438262891
Atomization free energy at 298.15 K (kcal/mol): -1598.523329199