Molecule SMILES: CC1=CC2=CCN3C1C23
Rotational constants A, B, C (GHz): 3.38541, 1.59193, 1.37475
Dipole moment mu (Debye): 1.5833
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 994.6168
Zero-point vibrational energy (Hartree): 0.148308
Internal energy at 0 K (Hartree): -364.726641
Internal energy at 298.15 K (Hartree): -364.719367
Enthalpy at 298.15 K (Hartree): -364.718423
Free energy at 298.15 K (Hartree): -364.757947
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1798.533037823
Atomization energy at 298.15 K (kcal/mol): -1809.9675068211
Atomization enthalpy at 298.15 K (kcal/mol): -1820.043418834
Atomization free energy at 298.15 K (kcal/mol): -1675.5563340391