Molecule SMILES: C1C2C3N1C1CC3=CC21
Rotational constants A, B, C (GHz): 3.38028, 2.25156, 1.96268
Dipole moment mu (Debye): 1.8638
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.122
Electronic spatial extent r2 (Bohr^2): 784.581
Zero-point vibrational energy (Hartree): 0.150696
Internal energy at 0 K (Hartree): -364.665575
Internal energy at 298.15 K (Hartree): -364.659858
Enthalpy at 298.15 K (Hartree): -364.658914
Free energy at 298.15 K (Hartree): -364.695021
Heat capacity at 298.15 K (cal/mol K): 25.793
Atomization energy at 0 K (kcal/mol): -1760.213573229
Atomization energy at 298.15 K (kcal/mol): -1772.62507374
Atomization enthalpy at 298.15 K (kcal/mol): -1782.700985753
Atomization free energy at 298.15 K (kcal/mol): -1636.069702705