Molecule SMILES: OCC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 2.71486, 1.489, 0.96733
Dipole moment mu (Debye): 3.2353
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1119.6835
Zero-point vibrational energy (Hartree): 0.099493
Internal energy at 0 K (Hartree): -469.954156
Internal energy at 298.15 K (Hartree): -469.945928
Enthalpy at 298.15 K (Hartree): -469.944984
Free energy at 298.15 K (Hartree): -469.987322
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1371.083319658
Atomization energy at 298.15 K (kcal/mol): -1378.362424058
Atomization enthalpy at 298.15 K (kcal/mol): -1386.066352051
Atomization free energy at 298.15 K (kcal/mol): -1274.887444976