Molecule SMILES: c1cncn2c1cnn2
Rotational constants A, B, C (GHz): 4.25595, 1.72955, 1.22979
Dipole moment mu (Debye): 3.4072
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 907.1892
Zero-point vibrational energy (Hartree): 0.093827
Internal energy at 0 K (Hartree): -411.821562
Internal energy at 298.15 K (Hartree): -411.815873
Enthalpy at 298.15 K (Hartree): -411.814929
Free energy at 298.15 K (Hartree): -411.851595
Heat capacity at 298.15 K (cal/mol K): 22.536
Atomization energy at 0 K (kcal/mol): -1412.626925494
Atomization energy at 298.15 K (kcal/mol): -1420.6113500101
Atomization enthalpy at 298.15 K (kcal/mol): -1427.7222819981
Atomization free energy at 298.15 K (kcal/mol): -1321.354486426