Molecule SMILES: OCC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 2.98651, 1.3583, 0.93908
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.103
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1155.4043
Zero-point vibrational energy (Hartree): 0.100268
Internal energy at 0 K (Hartree): -469.96973
Internal energy at 298.15 K (Hartree): -469.961884
Enthalpy at 298.15 K (Hartree): -469.96094
Free energy at 298.15 K (Hartree): -470.002943
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1380.856144824
Atomization energy at 298.15 K (kcal/mol): -1388.374957662
Atomization enthalpy at 298.15 K (kcal/mol): -1396.078885655
Atomization free energy at 298.15 K (kcal/mol): -1284.689763065