Molecule SMILES: CC12CC3CC1N1C3C21
Rotational constants A, B, C (GHz): 2.79949, 2.01474, 1.80077
Dipole moment mu (Debye): 1.8026
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 890.8847
Zero-point vibrational energy (Hartree): 0.17455
Internal energy at 0 K (Hartree): -365.991405
Internal energy at 298.15 K (Hartree): -365.984909
Enthalpy at 298.15 K (Hartree): -365.983964
Free energy at 298.15 K (Hartree): -366.021709
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1964.332210785
Atomization energy at 298.15 K (kcal/mol): -1978.0319872731
Atomization enthalpy at 298.15 K (kcal/mol): -1989.293263787
Atomization free energy at 298.15 K (kcal/mol): -1827.3557812111