Molecule SMILES: CC12C3C1C1=CC2N3C1
Rotational constants A, B, C (GHz): 3.63552, 1.83996, 1.69178
Dipole moment mu (Debye): 0.8411
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1054
Electronic spatial extent r2 (Bohr^2): 874.1059
Zero-point vibrational energy (Hartree): 0.148111
Internal energy at 0 K (Hartree): -364.64323
Internal energy at 298.15 K (Hartree): -364.636346
Enthalpy at 298.15 K (Hartree): -364.635402
Free energy at 298.15 K (Hartree): -364.673865
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1746.1918846241
Atomization energy at 298.15 K (kcal/mol): -1757.8710821321
Atomization enthalpy at 298.15 K (kcal/mol): -1767.946994145
Atomization free energy at 298.15 K (kcal/mol): -1622.7941223011