Molecule SMILES: C1C2OC2C2=CN=CN12
Rotational constants A, B, C (GHz): 4.16552, 1.60128, 1.25626
Dipole moment mu (Debye): 3.8278
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 941.8805
Zero-point vibrational energy (Hartree): 0.116638
Internal energy at 0 K (Hartree): -416.823374
Internal energy at 298.15 K (Hartree): -416.817254
Enthalpy at 298.15 K (Hartree): -416.81631
Free energy at 298.15 K (Hartree): -416.853893
Heat capacity at 298.15 K (cal/mol K): 24.395
Atomization energy at 0 K (kcal/mol): -1574.2964617271
Atomization energy at 298.15 K (kcal/mol): -1583.7881628611
Atomization enthalpy at 298.15 K (kcal/mol): -1592.085086859
Atomization free energy at 298.15 K (kcal/mol): -1470.3182204271