Molecule SMILES: OCC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 2.68732, 1.49352, 0.9657
Dipole moment mu (Debye): 4.4823
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1152.4394
Zero-point vibrational energy (Hartree): 0.126762
Internal energy at 0 K (Hartree): -434.098825
Internal energy at 298.15 K (Hartree): -434.090702
Enthalpy at 298.15 K (Hartree): -434.089758
Free energy at 298.15 K (Hartree): -434.131709
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1598.197652028
Atomization energy at 298.15 K (kcal/mol): -1607.3203778701
Atomization enthalpy at 298.15 K (kcal/mol): -1616.210297873
Atomization free energy at 298.15 K (kcal/mol): -1488.7098817081