Molecule SMILES: C1N=C2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 4.68875, 2.7837, 2.42733
Dipole moment mu (Debye): 3.8489
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 611.9619
Zero-point vibrational energy (Hartree): 0.108708
Internal energy at 0 K (Hartree): -341.434396
Internal energy at 298.15 K (Hartree): -341.429348
Enthalpy at 298.15 K (Hartree): -341.428403
Free energy at 298.15 K (Hartree): -341.463059
Heat capacity at 298.15 K (cal/mol K): 21.587
Atomization energy at 0 K (kcal/mol): -1370.733169636
Atomization energy at 298.15 K (kcal/mol): -1380.0090076741
Atomization enthalpy at 298.15 K (kcal/mol): -1387.712935667
Atomization free energy at 298.15 K (kcal/mol): -1274.973413709