Molecule SMILES: CN1CC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.28877, 1.53114, 1.37329
Dipole moment mu (Debye): 1.8268
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 982.634
Zero-point vibrational energy (Hartree): 0.161234
Internal energy at 0 K (Hartree): -381.934293
Internal energy at 298.15 K (Hartree): -381.927482
Enthalpy at 298.15 K (Hartree): -381.926537
Free energy at 298.15 K (Hartree): -381.965145
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1779.889745433
Atomization energy at 298.15 K (kcal/mol): -1792.502676333
Atomization enthalpy at 298.15 K (kcal/mol): -1803.170956842
Atomization free energy at 298.15 K (kcal/mol): -1649.634564758