Molecule SMILES: CC12CN3C4C(CC14)C23
Rotational constants A, B, C (GHz): 2.68249, 2.24068, 1.65497
Dipole moment mu (Debye): 1.6584
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 898.2456
Zero-point vibrational energy (Hartree): 0.173995
Internal energy at 0 K (Hartree): -365.953122
Internal energy at 298.15 K (Hartree): -365.946535
Enthalpy at 298.15 K (Hartree): -365.945591
Free energy at 298.15 K (Hartree): -365.98355
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1940.309283738
Atomization energy at 298.15 K (kcal/mol): -1953.951956907
Atomization enthalpy at 298.15 K (kcal/mol): -1965.21386093
Atomization free energy at 298.15 K (kcal/mol): -1803.41066528