Molecule SMILES: CC12CCN3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.54971, 1.98096, 1.63167
Dipole moment mu (Debye): 1.5535
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 939.5664
Zero-point vibrational energy (Hartree): 0.173522
Internal energy at 0 K (Hartree): -366.003619
Internal energy at 298.15 K (Hartree): -365.996497
Enthalpy at 298.15 K (Hartree): -365.995553
Free energy at 298.15 K (Hartree): -366.03449
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1971.996605711
Atomization energy at 298.15 K (kcal/mol): -1985.303561565
Atomization enthalpy at 298.15 K (kcal/mol): -1996.565465588
Atomization free energy at 298.15 K (kcal/mol): -1835.3759737401