Molecule SMILES: C1C2NC3=C(NC=C3)C12
Rotational constants A, B, C (GHz): 3.94205, 1.57823, 1.23245
Dipole moment mu (Debye): 1.804
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.1628
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 994.2068
Zero-point vibrational energy (Hartree): 0.140156
Internal energy at 0 K (Hartree): -380.875506
Internal energy at 298.15 K (Hartree): -380.868801
Enthalpy at 298.15 K (Hartree): -380.867857
Free energy at 298.15 K (Hartree): -380.906237
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1743.342993764
Atomization energy at 298.15 K (kcal/mol): -1754.2453351301
Atomization enthalpy at 298.15 K (kcal/mol): -1763.728251138
Atomization free energy at 298.15 K (kcal/mol): -1626.382846272