Molecule SMILES: C1C2C1N1C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.21907, 2.25812, 1.79974
Dipole moment mu (Debye): 0.4099
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 801.8817
Zero-point vibrational energy (Hartree): 0.138655
Internal energy at 0 K (Hartree): -380.755897
Internal energy at 298.15 K (Hartree): -380.750137
Enthalpy at 298.15 K (Hartree): -380.749193
Free energy at 298.15 K (Hartree): -380.785533
Heat capacity at 298.15 K (cal/mol K): 25.545
Atomization energy at 0 K (kcal/mol): -1668.287269783
Atomization energy at 298.15 K (kcal/mol): -1679.7826071541
Atomization enthalpy at 298.15 K (kcal/mol): -1689.265523162
Atomization free energy at 298.15 K (kcal/mol): -1550.639999936