Molecule SMILES: NC1=NCC(=N)OCO1
Rotational constants A, B, C (GHz): 3.47343, 1.32576, 1.01889
Dipole moment mu (Debye): 3.7905
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1123.5889
Zero-point vibrational energy (Hartree): 0.126104
Internal energy at 0 K (Hartree): -471.215579
Internal energy at 298.15 K (Hartree): -471.207426
Enthalpy at 298.15 K (Hartree): -471.206482
Free energy at 298.15 K (Hartree): -471.248722
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1534.785985051
Atomization energy at 298.15 K (kcal/mol): -1543.889258114
Atomization enthalpy at 298.15 K (kcal/mol): -1552.779178117
Atomization free energy at 298.15 K (kcal/mol): -1425.20471589