Molecule SMILES: N=C1OCC2=NCCN12
Rotational constants A, B, C (GHz): 3.1754, 1.67909, 1.12396
Dipole moment mu (Debye): 0.8573
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1029.5516
Zero-point vibrational energy (Hartree): 0.127798
Internal energy at 0 K (Hartree): -434.101941
Internal energy at 298.15 K (Hartree): -434.094674
Enthalpy at 298.15 K (Hartree): -434.09373
Free energy at 298.15 K (Hartree): -434.13426
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1600.152970072
Atomization energy at 298.15 K (kcal/mol): -1609.812843618
Atomization enthalpy at 298.15 K (kcal/mol): -1618.702763621
Atomization free energy at 298.15 K (kcal/mol): -1490.310657167