Molecule SMILES: CN1C2CC3(CN3)C12C
Rotational constants A, B, C (GHz): 2.28773, 1.62114, 1.38537
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1082.4141
Zero-point vibrational energy (Hartree): 0.182173
Internal energy at 0 K (Hartree): -383.197845
Internal energy at 298.15 K (Hartree): -383.18896
Enthalpy at 298.15 K (Hartree): -383.188016
Free energy at 298.15 K (Hartree): -383.230765
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1944.928377487
Atomization energy at 298.15 K (kcal/mol): -1958.0169602091
Atomization enthalpy at 298.15 K (kcal/mol): -1969.871860237
Atomization free energy at 298.15 K (kcal/mol): -1802.5999236521