Molecule SMILES: N#CC1CN2C3CC2C13
Rotational constants A, B, C (GHz): 4.17129, 1.30647, 1.19415
Dipole moment mu (Debye): 3.6874
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1045.0261
Zero-point vibrational energy (Hartree): 0.138954
Internal energy at 0 K (Hartree): -380.826555
Internal energy at 298.15 K (Hartree): -380.819841
Enthalpy at 298.15 K (Hartree): -380.818897
Free energy at 298.15 K (Hartree): -380.857817
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1712.625800705
Atomization energy at 298.15 K (kcal/mol): -1723.52249449
Atomization enthalpy at 298.15 K (kcal/mol): -1733.005410498
Atomization free energy at 298.15 K (kcal/mol): -1595.998860492