Molecule SMILES: CC12CN3C(C13)C21CC1
Rotational constants A, B, C (GHz): 2.56163, 1.8451, 1.4483
Dipole moment mu (Debye): 1.8827
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 995.5509
Zero-point vibrational energy (Hartree): 0.171248
Internal energy at 0 K (Hartree): -365.931129
Internal energy at 298.15 K (Hartree): -365.923422
Enthalpy at 298.15 K (Hartree): -365.922477
Free energy at 298.15 K (Hartree): -365.962729
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1926.508478301
Atomization energy at 298.15 K (kcal/mol): -1939.4483413901
Atomization enthalpy at 298.15 K (kcal/mol): -1950.709617904
Atomization free energy at 298.15 K (kcal/mol): -1790.345300391