Molecule SMILES: C1CC23CC4CC2N4C13
Rotational constants A, B, C (GHz): 3.57189, 1.71552, 1.6076
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 927.2317
Zero-point vibrational energy (Hartree): 0.174641
Internal energy at 0 K (Hartree): -365.917904
Internal energy at 298.15 K (Hartree): -365.911652
Enthalpy at 298.15 K (Hartree): -365.910708
Free energy at 298.15 K (Hartree): -365.947968
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1918.2096717761
Atomization energy at 298.15 K (kcal/mol): -1932.0625604601
Atomization enthalpy at 298.15 K (kcal/mol): -1943.324464483
Atomization free energy at 298.15 K (kcal/mol): -1781.0826400421