Molecule SMILES: c1c-2ncnoc2cn1
Rotational constants A, B, C (GHz): 4.08099, 1.73852, 1.21915
Dipole moment mu (Debye): 1.249
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.1298
HOMO-LUMO gap (Hartree): 0.1064
Electronic spatial extent r2 (Bohr^2): 901.1155
Zero-point vibrational energy (Hartree): 0.07953
Internal energy at 0 K (Hartree): -431.627283
Internal energy at 298.15 K (Hartree): -431.621361
Enthalpy at 298.15 K (Hartree): -431.620416
Free energy at 298.15 K (Hartree): -431.657545
Heat capacity at 298.15 K (cal/mol K): 23.156
Atomization energy at 0 K (kcal/mol): -1302.986042978
Atomization energy at 298.15 K (kcal/mol): -1309.935705153
Atomization enthalpy at 298.15 K (kcal/mol): -1316.453013627
Atomization free energy at 298.15 K (kcal/mol): -1218.594867604