Molecule SMILES: c1cnccnc1=O
Rotational constants A, B, C (GHz): 3.69972, 2.287, 1.57072
Dipole moment mu (Debye): 3.2899
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 759.7992
Zero-point vibrational energy (Hartree): 0.085289
Internal energy at 0 K (Hartree): -377.539248
Internal energy at 298.15 K (Hartree): -377.53314
Enthalpy at 298.15 K (Hartree): -377.532196
Free energy at 298.15 K (Hartree): -377.569564
Heat capacity at 298.15 K (cal/mol K): 22.648
Atomization energy at 0 K (kcal/mol): -1300.195510455
Atomization energy at 298.15 K (kcal/mol): -1307.028455956
Atomization enthalpy at 298.15 K (kcal/mol): -1313.547019448
Atomization free energy at 298.15 K (kcal/mol): -1218.5879650051