Molecule SMILES: OCC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 3.05569, 1.37654, 0.9546
Dipole moment mu (Debye): 4.0539
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1140.6872
Zero-point vibrational energy (Hartree): 0.101488
Internal energy at 0 K (Hartree): -470.030437
Internal energy at 298.15 K (Hartree): -470.022749
Enthalpy at 298.15 K (Hartree): -470.021805
Free energy at 298.15 K (Hartree): -470.063199
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1418.950333687
Atomization energy at 298.15 K (kcal/mol): -1426.568292947
Atomization enthalpy at 298.15 K (kcal/mol): -1434.27222094
Atomization free energy at 298.15 K (kcal/mol): -1322.500945369