Molecule SMILES: CC12C3CN1C1CN3C21
Rotational constants A, B, C (GHz): 3.15049, 1.917, 1.78164
Dipole moment mu (Debye): 0.2619
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 878.5551
Zero-point vibrational energy (Hartree): 0.161728
Internal energy at 0 K (Hartree): -381.964639
Internal energy at 298.15 K (Hartree): -381.958088
Enthalpy at 298.15 K (Hartree): -381.957144
Free energy at 298.15 K (Hartree): -381.995041
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1798.932133547
Atomization energy at 298.15 K (kcal/mol): -1811.708216787
Atomization enthalpy at 298.15 K (kcal/mol): -1822.377124805
Atomization free energy at 298.15 K (kcal/mol): -1668.3945738221