Molecule SMILES: COC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 2.82866, 1.60332, 1.02995
Dipole moment mu (Debye): 2.7591
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1081.1543
Zero-point vibrational energy (Hartree): 0.101052
Internal energy at 0 K (Hartree): -469.979186
Internal energy at 298.15 K (Hartree): -469.97137
Enthalpy at 298.15 K (Hartree): -469.970425
Free energy at 298.15 K (Hartree): -470.012036
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1386.789869928
Atomization energy at 298.15 K (kcal/mol): -1394.327508036
Atomization enthalpy at 298.15 K (kcal/mol): -1402.03080852
Atomization free energy at 298.15 K (kcal/mol): -1290.395702402