Molecule SMILES: NC1COC2=NNN=C12
Rotational constants A, B, C (GHz): 3.1406, 1.64976, 1.16986
Dipole moment mu (Debye): 1.5808
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 997.9088
Zero-point vibrational energy (Hartree): 0.116589
Internal energy at 0 K (Hartree): -450.10499
Internal energy at 298.15 K (Hartree): -450.097704
Enthalpy at 298.15 K (Hartree): -450.09676
Free energy at 298.15 K (Hartree): -450.137252
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1453.462073669
Atomization energy at 298.15 K (kcal/mol): -1462.220844291
Atomization enthalpy at 298.15 K (kcal/mol): -1470.517768289
Atomization free energy at 298.15 K (kcal/mol): -1349.961366718