Molecule SMILES: OCC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.23853, 0.85626, 0.65815
Dipole moment mu (Debye): 2.1813
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1592.484
Zero-point vibrational energy (Hartree): 0.081928
Internal energy at 0 K (Hartree): -486.117539
Internal energy at 298.15 K (Hartree): -486.105753
Enthalpy at 298.15 K (Hartree): -486.104809
Free energy at 298.15 K (Hartree): -486.159998
Heat capacity at 298.15 K (cal/mol K): 34.988
Atomization energy at 0 K (kcal/mol): -1325.003451261
Atomization energy at 298.15 K (kcal/mol): -1329.160698386
Atomization enthalpy at 298.15 K (kcal/mol): -1336.271630374
Atomization free energy at 298.15 K (kcal/mol): -1241.016391683