Molecule SMILES: Cc1coc(n1)NC=N
Rotational constants A, B, C (GHz): 5.6718, 0.96723, 0.83057
Dipole moment mu (Debye): 1.5385
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1352.1289
Zero-point vibrational energy (Hartree): 0.125347
Internal energy at 0 K (Hartree): -434.106221
Internal energy at 298.15 K (Hartree): -434.097734
Enthalpy at 298.15 K (Hartree): -434.09679
Free energy at 298.15 K (Hartree): -434.140187
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1602.838708592
Atomization energy at 298.15 K (kcal/mol): -1611.733021158
Atomization enthalpy at 298.15 K (kcal/mol): -1620.622941161
Atomization free energy at 298.15 K (kcal/mol): -1494.02990301