Molecule SMILES: C1CC23C4NC12C1C4N31
Rotational constants A, B, C (GHz): 3.24632, 2.14968, 1.8996
Dipole moment mu (Debye): 1.4748
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 800.7275
Zero-point vibrational energy (Hartree): 0.138655
Internal energy at 0 K (Hartree): -380.721683
Internal energy at 298.15 K (Hartree): -380.715749
Enthalpy at 298.15 K (Hartree): -380.714805
Free energy at 298.15 K (Hartree): -380.751528
Heat capacity at 298.15 K (cal/mol K): 25.756
Atomization energy at 0 K (kcal/mol): -1646.817676857
Atomization energy at 298.15 K (kcal/mol): -1658.2038276621
Atomization enthalpy at 298.15 K (kcal/mol): -1667.68674367
Atomization free energy at 298.15 K (kcal/mol): -1529.301556391