Molecule SMILES: C1CC23CN4C(CC24)C13
Rotational constants A, B, C (GHz): 2.94532, 2.01732, 1.65687
Dipole moment mu (Debye): 1.603
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 900.998
Zero-point vibrational energy (Hartree): 0.174898
Internal energy at 0 K (Hartree): -365.925258
Internal energy at 298.15 K (Hartree): -365.919008
Enthalpy at 298.15 K (Hartree): -365.918064
Free energy at 298.15 K (Hartree): -365.955363
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1922.824372962
Atomization energy at 298.15 K (kcal/mol): -1936.6785166641
Atomization enthalpy at 298.15 K (kcal/mol): -1947.940420687
Atomization free energy at 298.15 K (kcal/mol): -1785.723069097