Molecule SMILES: CC1CC2=CC3NC3C12
Rotational constants A, B, C (GHz): 2.87023, 1.67786, 1.35515
Dipole moment mu (Debye): 1.1647
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1021.6029
Zero-point vibrational energy (Hartree): 0.173216
Internal energy at 0 K (Hartree): -365.965077
Internal energy at 298.15 K (Hartree): -365.957607
Enthalpy at 298.15 K (Hartree): -365.956663
Free energy at 298.15 K (Hartree): -365.996606
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1947.8111538331
Atomization energy at 298.15 K (kcal/mol): -1960.8997365551
Atomization enthalpy at 298.15 K (kcal/mol): -1972.161640578
Atomization free energy at 298.15 K (kcal/mol): -1811.6034227841