Molecule SMILES: CN1C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 3.34266, 2.24505, 1.62722
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 861.2294
Zero-point vibrational energy (Hartree): 0.164771
Internal energy at 0 K (Hartree): -327.829152
Internal energy at 298.15 K (Hartree): -327.821623
Enthalpy at 298.15 K (Hartree): -327.820679
Free energy at 298.15 K (Hartree): -327.86046
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1766.365043956
Atomization energy at 298.15 K (kcal/mol): -1778.527423394
Atomization enthalpy at 298.15 K (kcal/mol): -1789.196958921
Atomization free energy at 298.15 K (kcal/mol): -1639.145751823