Molecule SMILES: C1CC2=CC3NC3C2=C1
Rotational constants A, B, C (GHz): 3.872, 1.47988, 1.16823
Dipole moment mu (Debye): 1.3571
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1059.4771
Zero-point vibrational energy (Hartree): 0.151104
Internal energy at 0 K (Hartree): -364.805723
Internal energy at 298.15 K (Hartree): -364.798921
Enthalpy at 298.15 K (Hartree): -364.797977
Free energy at 298.15 K (Hartree): -364.836856
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1848.157704561
Atomization energy at 298.15 K (kcal/mol): -1859.8883578071
Atomization enthalpy at 298.15 K (kcal/mol): -1869.96426982
Atomization free energy at 298.15 K (kcal/mol): -1725.0724417201