Molecule SMILES: OC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 5.75551, 1.64342, 1.27839
Dipole moment mu (Debye): 1.4639
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 862.0749
Zero-point vibrational energy (Hartree): 0.084771
Internal energy at 0 K (Hartree): -414.674829
Internal energy at 298.15 K (Hartree): -414.668397
Enthalpy at 298.15 K (Hartree): -414.667453
Free energy at 298.15 K (Hartree): -414.705422
Heat capacity at 298.15 K (cal/mol K): 24.333
Atomization energy at 0 K (kcal/mol): -1248.5979554211
Atomization energy at 298.15 K (kcal/mol): -1255.226960497
Atomization enthalpy at 298.15 K (kcal/mol): -1261.745523989
Atomization free energy at 298.15 K (kcal/mol): -1166.908206292