Molecule SMILES: Cn1cnc2c1occ2
Rotational constants A, B, C (GHz): 3.34228, 1.75558, 1.15942
Dipole moment mu (Debye): 3.2503
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 995.6972
Zero-point vibrational energy (Hartree): 0.115389
Internal energy at 0 K (Hartree): -416.835513
Internal energy at 298.15 K (Hartree): -416.828376
Enthalpy at 298.15 K (Hartree): -416.827432
Free energy at 298.15 K (Hartree): -416.867409
Heat capacity at 298.15 K (cal/mol K): 26.685
Atomization energy at 0 K (kcal/mol): -1581.913793478
Atomization energy at 298.15 K (kcal/mol): -1590.767317959
Atomization enthalpy at 298.15 K (kcal/mol): -1599.064241957
Atomization free energy at 298.15 K (kcal/mol): -1478.799632071