Molecule SMILES: C1C2CN3N=CC=C3C12
Rotational constants A, B, C (GHz): 3.97593, 1.61837, 1.26355
Dipole moment mu (Debye): 3.0214
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 977.3447
Zero-point vibrational energy (Hartree): 0.140826
Internal energy at 0 K (Hartree): -380.88825
Internal energy at 298.15 K (Hartree): -380.881897
Enthalpy at 298.15 K (Hartree): -380.880953
Free energy at 298.15 K (Hartree): -380.918877
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1751.33996846
Atomization energy at 298.15 K (kcal/mol): -1762.463192994
Atomization enthalpy at 298.15 K (kcal/mol): -1771.946109002
Atomization free energy at 298.15 K (kcal/mol): -1634.3145600321