Molecule SMILES: C1C=CC2=CC3NC3C12
Rotational constants A, B, C (GHz): 3.58541, 1.62469, 1.28301
Dipole moment mu (Debye): 1.1778
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 991.3691
Zero-point vibrational energy (Hartree): 0.151418
Internal energy at 0 K (Hartree): -364.800827
Internal energy at 298.15 K (Hartree): -364.794302
Enthalpy at 298.15 K (Hartree): -364.793357
Free energy at 298.15 K (Hartree): -364.831484
Heat capacity at 298.15 K (cal/mol K): 27.428
Atomization energy at 0 K (kcal/mol): -1845.0854204971
Atomization energy at 298.15 K (kcal/mol): -1856.9898937361
Atomization enthalpy at 298.15 K (kcal/mol): -1867.06517824
Atomization free energy at 298.15 K (kcal/mol): -1721.7014633721