Molecule SMILES: c1cnc-2cocnc12
Rotational constants A, B, C (GHz): 4.06302, 1.72996, 1.21334
Dipole moment mu (Debye): 1.9266
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 918.6226
Zero-point vibrational energy (Hartree): 0.093317
Internal energy at 0 K (Hartree): -415.652876
Internal energy at 298.15 K (Hartree): -415.647098
Enthalpy at 298.15 K (Hartree): -415.646154
Free energy at 298.15 K (Hartree): -415.682968
Heat capacity at 298.15 K (cal/mol K): 23.022
Atomization energy at 0 K (kcal/mol): -1467.650052159
Atomization energy at 298.15 K (kcal/mol): -1475.579255883
Atomization enthalpy at 298.15 K (kcal/mol): -1482.690187871
Atomization free energy at 298.15 K (kcal/mol): -1376.774826288