Molecule SMILES: C1C2CC34CCC23N1C4
Rotational constants A, B, C (GHz): 2.92695, 1.89548, 1.76566
Dipole moment mu (Debye): 1.5366
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 903.6786
Zero-point vibrational energy (Hartree): 0.173376
Internal energy at 0 K (Hartree): -365.904362
Internal energy at 298.15 K (Hartree): -365.897651
Enthalpy at 298.15 K (Hartree): -365.896707
Free energy at 298.15 K (Hartree): -365.934866
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1909.7119448981
Atomization energy at 298.15 K (kcal/mol): -1923.2768069511
Atomization enthalpy at 298.15 K (kcal/mol): -1934.538710974
Atomization free energy at 298.15 K (kcal/mol): -1772.8610171241