Molecule SMILES: c1cnn2c1ncnn2
Rotational constants A, B, C (GHz): 4.186, 1.86029, 1.28793
Dipole moment mu (Debye): 2.7409
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 864.5678
Zero-point vibrational energy (Hartree): 0.081249
Internal energy at 0 K (Hartree): -427.8305
Internal energy at 298.15 K (Hartree): -427.82493
Enthalpy at 298.15 K (Hartree): -427.823985
Free energy at 298.15 K (Hartree): -427.86043
Heat capacity at 298.15 K (cal/mol K): 21.848
Atomization energy at 0 K (kcal/mol): -1269.631429592
Atomization energy at 298.15 K (kcal/mol): -1276.801347426
Atomization enthalpy at 298.15 K (kcal/mol): -1283.3186559
Atomization free energy at 298.15 K (kcal/mol): -1184.671731064