Molecule SMILES: CC12C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 5.08682, 2.03295, 1.99137
Dipole moment mu (Debye): 1.7237
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 757.8946
Zero-point vibrational energy (Hartree): 0.143772
Internal energy at 0 K (Hartree): -326.646202
Internal energy at 298.15 K (Hartree): -326.640117
Enthalpy at 298.15 K (Hartree): -326.639173
Free energy at 298.15 K (Hartree): -326.67594
Heat capacity at 298.15 K (cal/mol K): 25.111
Atomization energy at 0 K (kcal/mol): -1651.9048923201
Atomization energy at 298.15 K (kcal/mol): -1663.196289266
Atomization enthalpy at 298.15 K (kcal/mol): -1672.679832783
Atomization free energy at 298.15 K (kcal/mol): -1537.0713728291