Molecule SMILES: CC12CC34CCN(C13)C24
Rotational constants A, B, C (GHz): 3.73024, 1.64228, 1.34904
Dipole moment mu (Debye): 1.392
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1005.8004
Zero-point vibrational energy (Hartree): 0.172729
Internal energy at 0 K (Hartree): -365.9154
Internal energy at 298.15 K (Hartree): -365.908307
Enthalpy at 298.15 K (Hartree): -365.907363
Free energy at 298.15 K (Hartree): -365.946328
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1916.63838924
Atomization energy at 298.15 K (kcal/mol): -1929.9635428551
Atomization enthalpy at 298.15 K (kcal/mol): -1941.225446878
Atomization free energy at 298.15 K (kcal/mol): -1780.0535252821