Molecule SMILES: CC12CC3(CCC3)C1N2
Rotational constants A, B, C (GHz): 3.85368, 1.13991, 1.06624
Dipole moment mu (Debye): 1.4875
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1249.5179
Zero-point vibrational energy (Hartree): 0.194933
Internal energy at 0 K (Hartree): -367.168832
Internal energy at 298.15 K (Hartree): -367.160342
Enthalpy at 298.15 K (Hartree): -367.159398
Free energy at 298.15 K (Hartree): -367.20162
Heat capacity at 298.15 K (cal/mol K): 33.786
Atomization energy at 0 K (kcal/mol): -2075.3266302141
Atomization energy at 298.15 K (kcal/mol): -2089.5522592441
Atomization enthalpy at 298.15 K (kcal/mol): -2102.000155277
Atomization free energy at 298.15 K (kcal/mol): -1926.5379712241