Molecule SMILES: CC12CC3NC3(C)C1N2
Rotational constants A, B, C (GHz): 3.03711, 1.4674, 1.22656
Dipole moment mu (Debye): 0.9082
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1110.8809
Zero-point vibrational energy (Hartree): 0.184006
Internal energy at 0 K (Hartree): -383.24711
Internal energy at 298.15 K (Hartree): -383.238742
Enthalpy at 298.15 K (Hartree): -383.237798
Free energy at 298.15 K (Hartree): -383.27937
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1975.8426083721
Atomization energy at 298.15 K (kcal/mol): -1989.2556132471
Atomization enthalpy at 298.15 K (kcal/mol): -2001.110513275
Atomization free energy at 298.15 K (kcal/mol): -1833.099998597