Molecule SMILES: C1C2CC3=C(NC=C3)N12
Rotational constants A, B, C (GHz): 3.8564, 1.62152, 1.24623
Dipole moment mu (Debye): 0.9242
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 985.2697
Zero-point vibrational energy (Hartree): 0.140111
Internal energy at 0 K (Hartree): -380.875243
Internal energy at 298.15 K (Hartree): -380.86866
Enthalpy at 298.15 K (Hartree): -380.867716
Free energy at 298.15 K (Hartree): -380.905888
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1743.177958897
Atomization energy at 298.15 K (kcal/mol): -1754.156856361
Atomization enthalpy at 298.15 K (kcal/mol): -1763.639772369
Atomization free energy at 298.15 K (kcal/mol): -1626.1638456311