Molecule SMILES: CC12CC3CC4C1N4C23
Rotational constants A, B, C (GHz): 3.02517, 1.96529, 1.5565
Dipole moment mu (Debye): 1.6616
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 929.8009
Zero-point vibrational energy (Hartree): 0.173837
Internal energy at 0 K (Hartree): -365.973279
Internal energy at 298.15 K (Hartree): -365.966494
Enthalpy at 298.15 K (Hartree): -365.96555
Free energy at 298.15 K (Hartree): -366.003871
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1952.9579826511
Atomization energy at 298.15 K (kcal/mol): -1966.4764090381
Atomization enthalpy at 298.15 K (kcal/mol): -1977.738313061
Atomization free energy at 298.15 K (kcal/mol): -1816.1622756691