Molecule SMILES: CN1CC23CC(C12)N3C
Rotational constants A, B, C (GHz): 4.24891, 1.1767, 1.1327
Dipole moment mu (Debye): 0.5339
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1195.0015
Zero-point vibrational energy (Hartree): 0.181785
Internal energy at 0 K (Hartree): -383.094069
Internal energy at 298.15 K (Hartree): -383.085825
Enthalpy at 298.15 K (Hartree): -383.084881
Free energy at 298.15 K (Hartree): -383.126213
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1879.808003503
Atomization energy at 298.15 K (kcal/mol): -1893.2988194941
Atomization enthalpy at 298.15 K (kcal/mol): -1905.153719522
Atomization free energy at 298.15 K (kcal/mol): -1736.992602684