Molecule SMILES: C1=C2C3C4C1C1C4N3C21
Rotational constants A, B, C (GHz): 3.03106, 2.76078, 2.46541
Dipole moment mu (Debye): 3.3957
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.145
Electronic spatial extent r2 (Bohr^2): 689.3159
Zero-point vibrational energy (Hartree): 0.1264
Internal energy at 0 K (Hartree): -363.414711
Internal energy at 298.15 K (Hartree): -363.409418
Enthalpy at 298.15 K (Hartree): -363.408474
Free energy at 298.15 K (Hartree): -363.44387
Heat capacity at 298.15 K (cal/mol K): 23.536
Atomization energy at 0 K (kcal/mol): -1603.1367753671
Atomization energy at 298.15 K (kcal/mol): -1614.0372342061
Atomization enthalpy at 298.15 K (kcal/mol): -1622.927154209
Atomization free energy at 298.15 K (kcal/mol): -1492.1837715321