Molecule SMILES: C1CC11CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.38465, 1.51429, 1.34939
Dipole moment mu (Debye): 1.6608
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1024.848
Zero-point vibrational energy (Hartree): 0.172509
Internal energy at 0 K (Hartree): -365.922834
Internal energy at 298.15 K (Hartree): -365.91562
Enthalpy at 298.15 K (Hartree): -365.914675
Free energy at 298.15 K (Hartree): -365.954116
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1921.3032911461
Atomization energy at 298.15 K (kcal/mol): -1934.5525161721
Atomization enthalpy at 298.15 K (kcal/mol): -1945.813792686
Atomization free energy at 298.15 K (kcal/mol): -1784.9405653741