Molecule SMILES: CN1C2CC3(CC3)C12C
Rotational constants A, B, C (GHz): 2.27189, 1.59902, 1.37251
Dipole moment mu (Debye): 0.9628
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1106.481
Zero-point vibrational energy (Hartree): 0.193347
Internal energy at 0 K (Hartree): -367.156207
Internal energy at 298.15 K (Hartree): -367.147181
Enthalpy at 298.15 K (Hartree): -367.146237
Free energy at 298.15 K (Hartree): -367.189184
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -2067.404329089
Atomization energy at 298.15 K (kcal/mol): -2081.293613295
Atomization enthalpy at 298.15 K (kcal/mol): -2093.741509328
Atomization free energy at 298.15 K (kcal/mol): -1918.7342693