Molecule SMILES: c1cncnc(=O)c1N
Rotational constants A, B, C (GHz): 2.8192, 1.72961, 1.11569
Dipole moment mu (Debye): 5.1592
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1013.0008
Zero-point vibrational energy (Hartree): 0.10323
Internal energy at 0 K (Hartree): -432.911663
Internal energy at 298.15 K (Hartree): -432.904328
Enthalpy at 298.15 K (Hartree): -432.903384
Free energy at 298.15 K (Hartree): -432.943748
Heat capacity at 298.15 K (cal/mol K): 27.623
Atomization energy at 0 K (kcal/mol): -1481.094432484
Atomization energy at 298.15 K (kcal/mol): -1488.93452993
Atomization enthalpy at 298.15 K (kcal/mol): -1496.638457923
Atomization free energy at 298.15 K (kcal/mol): -1384.476244245