Molecule SMILES: N#CC1CN2CC3C1C23
Rotational constants A, B, C (GHz): 3.2358, 1.52477, 1.46362
Dipole moment mu (Debye): 3.564
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 949.6441
Zero-point vibrational energy (Hartree): 0.139339
Internal energy at 0 K (Hartree): -380.841864
Internal energy at 298.15 K (Hartree): -380.835141
Enthalpy at 298.15 K (Hartree): -380.834196
Free energy at 298.15 K (Hartree): -380.873007
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1722.232335986
Atomization energy at 298.15 K (kcal/mol): -1733.12338219
Atomization enthalpy at 298.15 K (kcal/mol): -1742.605670689
Atomization free energy at 298.15 K (kcal/mol): -1605.530722202