Molecule SMILES: NC(C#N)C1COC=N1
Rotational constants A, B, C (GHz): 3.25521, 1.17932, 0.91166
Dipole moment mu (Debye): 3.9859
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1215.5532
Zero-point vibrational energy (Hartree): 0.126276
Internal energy at 0 K (Hartree): -434.080297
Internal energy at 298.15 K (Hartree): -434.071901
Enthalpy at 298.15 K (Hartree): -434.070957
Free energy at 298.15 K (Hartree): -434.114166
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1586.571165276
Atomization energy at 298.15 K (kcal/mol): -1595.5225811611
Atomization enthalpy at 298.15 K (kcal/mol): -1604.412501164
Atomization free energy at 298.15 K (kcal/mol): -1477.701491321