Molecule SMILES: NC1=NC2COC1OC2
Rotational constants A, B, C (GHz): 2.66978, 1.72954, 1.7105
Dipole moment mu (Debye): 1.2353
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 905.7331
Zero-point vibrational energy (Hartree): 0.139727
Internal energy at 0 K (Hartree): -455.155197
Internal energy at 298.15 K (Hartree): -455.148198
Enthalpy at 298.15 K (Hartree): -455.147254
Free energy at 298.15 K (Hartree): -455.186232
Heat capacity at 298.15 K (cal/mol K): 28.302
Atomization energy at 0 K (kcal/mol): -1645.499907957
Atomization energy at 298.15 K (kcal/mol): -1656.216506659
Atomization enthalpy at 298.15 K (kcal/mol): -1665.699422667
Atomization free energy at 298.15 K (kcal/mol): -1528.218475857