Molecule SMILES: OCC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.98332, 1.20082, 0.92797
Dipole moment mu (Debye): 1.523
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1170.3989
Zero-point vibrational energy (Hartree): 0.101572
Internal energy at 0 K (Hartree): -470.030915
Internal energy at 298.15 K (Hartree): -470.023056
Enthalpy at 298.15 K (Hartree): -470.022112
Free energy at 298.15 K (Hartree): -470.064186
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1419.250282989
Atomization energy at 298.15 K (kcal/mol): -1426.76093821
Atomization enthalpy at 298.15 K (kcal/mol): -1434.464866203
Atomization free energy at 298.15 K (kcal/mol): -1323.120296752