Molecule SMILES: C1CC23CN4CC12CC34
Rotational constants A, B, C (GHz): 2.90957, 1.97722, 1.79488
Dipole moment mu (Debye): 1.7617
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 885.9022
Zero-point vibrational energy (Hartree): 0.174523
Internal energy at 0 K (Hartree): -365.914989
Internal energy at 298.15 K (Hartree): -365.908656
Enthalpy at 298.15 K (Hartree): -365.907712
Free energy at 298.15 K (Hartree): -365.945088
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1916.380483041
Atomization energy at 298.15 K (kcal/mol): -1930.1825434961
Atomization enthalpy at 298.15 K (kcal/mol): -1941.444447519
Atomization free energy at 298.15 K (kcal/mol): -1779.2754141221