Molecule SMILES: NC1=NCC(OC=N)O1
Rotational constants A, B, C (GHz): 3.63164, 1.01983, 0.87439
Dipole moment mu (Debye): 2.9898
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1307.2002
Zero-point vibrational energy (Hartree): 0.125391
Internal energy at 0 K (Hartree): -471.22656
Internal energy at 298.15 K (Hartree): -471.218177
Enthalpy at 298.15 K (Hartree): -471.217232
Free energy at 298.15 K (Hartree): -471.260484
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1541.67666138
Atomization energy at 298.15 K (kcal/mol): -1550.635607373
Atomization enthalpy at 298.15 K (kcal/mol): -1559.524899867
Atomization free energy at 298.15 K (kcal/mol): -1432.585476748