Molecule SMILES: OCC1=CN=NNC1=N
Rotational constants A, B, C (GHz): 2.69167, 1.49429, 0.96658
Dipole moment mu (Debye): 2.249
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1134.7674
Zero-point vibrational energy (Hartree): 0.113824
Internal energy at 0 K (Hartree): -450.098029
Internal energy at 298.15 K (Hartree): -450.090046
Enthalpy at 298.15 K (Hartree): -450.089102
Free energy at 298.15 K (Hartree): -450.130833
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1449.09398352
Atomization energy at 298.15 K (kcal/mol): -1457.415380369
Atomization enthalpy at 298.15 K (kcal/mol): -1465.712304367
Atomization free energy at 298.15 K (kcal/mol): -1345.933386447