Molecule SMILES: COCc1ccncn1
Rotational constants A, B, C (GHz): 5.15311, 0.92588, 0.79268
Dipole moment mu (Debye): 2.6974
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1410.2499
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -418.048872
Internal energy at 298.15 K (Hartree): -418.040631
Enthalpy at 298.15 K (Hartree): -418.039687
Free energy at 298.15 K (Hartree): -418.082761
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1715.4558662951
Atomization energy at 298.15 K (kcal/mol): -1725.393726328
Atomization enthalpy at 298.15 K (kcal/mol): -1734.876642336
Atomization free energy at 298.15 K (kcal/mol): -1600.2213685531