Molecule SMILES: COC1=COC=NC1=N
Rotational constants A, B, C (GHz): 2.72401, 1.58475, 1.00833
Dipole moment mu (Debye): 3.8787
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1112.7026
Zero-point vibrational energy (Hartree): 0.113931
Internal energy at 0 K (Hartree): -453.953456
Internal energy at 298.15 K (Hartree): -453.945768
Enthalpy at 298.15 K (Hartree): -453.944824
Free energy at 298.15 K (Hartree): -453.985921
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1519.2482347021
Atomization energy at 298.15 K (kcal/mol): -1527.755374215
Atomization enthalpy at 298.15 K (kcal/mol): -1536.052298213
Atomization free energy at 298.15 K (kcal/mol): -1416.235102244