Molecule SMILES: c1cnnn2c1ncn2
Rotational constants A, B, C (GHz): 4.20147, 1.84206, 1.2806
Dipole moment mu (Debye): 3.0137
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 867.2421
Zero-point vibrational energy (Hartree): 0.081758
Internal energy at 0 K (Hartree): -427.845423
Internal energy at 298.15 K (Hartree): -427.839924
Enthalpy at 298.15 K (Hartree): -427.83898
Free energy at 298.15 K (Hartree): -427.875304
Heat capacity at 298.15 K (cal/mol K): 21.504
Atomization energy at 0 K (kcal/mol): -1278.995746399
Atomization energy at 298.15 K (kcal/mol): -1286.210217372
Atomization enthalpy at 298.15 K (kcal/mol): -1292.728153355
Atomization free energy at 298.15 K (kcal/mol): -1194.00529993