Molecule SMILES: OC1=C(NC=N1)OC=N
Rotational constants A, B, C (GHz): 3.49332, 1.192, 0.91133
Dipole moment mu (Debye): 2.5914
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1195.297
Zero-point vibrational energy (Hartree): 0.101544
Internal energy at 0 K (Hartree): -470.025613
Internal energy at 298.15 K (Hartree): -470.017383
Enthalpy at 298.15 K (Hartree): -470.016439
Free energy at 298.15 K (Hartree): -470.059784
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1415.923230271
Atomization energy at 298.15 K (kcal/mol): -1423.201079653
Atomization enthalpy at 298.15 K (kcal/mol): -1430.905007646
Atomization free energy at 298.15 K (kcal/mol): -1320.358002134