Molecule SMILES: OCC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 2.95899, 1.36176, 0.93799
Dipole moment mu (Debye): 5.2693
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1171.9031
Zero-point vibrational energy (Hartree): 0.113111
Internal energy at 0 K (Hartree): -453.968675
Internal energy at 298.15 K (Hartree): -453.9609
Enthalpy at 298.15 K (Hartree): -453.959956
Free energy at 298.15 K (Hartree): -454.001496
Heat capacity at 298.15 K (cal/mol K): 28.861
Atomization energy at 0 K (kcal/mol): -1528.798294173
Atomization energy at 298.15 K (kcal/mol): -1537.250840403
Atomization enthalpy at 298.15 K (kcal/mol): -1545.547764401
Atomization free energy at 298.15 K (kcal/mol): -1426.008554919