Molecule SMILES: CC12C3N4CC1C4C23C
Rotational constants A, B, C (GHz): 2.62364, 1.92589, 1.43464
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 995.3948
Zero-point vibrational energy (Hartree): 0.171367
Internal energy at 0 K (Hartree): -365.929198
Internal energy at 298.15 K (Hartree): -365.921418
Enthalpy at 298.15 K (Hartree): -365.920473
Free energy at 298.15 K (Hartree): -365.960937
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1925.296758422
Atomization energy at 298.15 K (kcal/mol): -1938.1908133541
Atomization enthalpy at 298.15 K (kcal/mol): -1949.452089868
Atomization free energy at 298.15 K (kcal/mol): -1789.220804263