Molecule SMILES: CC1=C(N=NN1)C1CO1
Rotational constants A, B, C (GHz): 3.11358, 1.39111, 1.03191
Dipole moment mu (Debye): 3.7704
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1120.7664
Zero-point vibrational energy (Hartree): 0.125255
Internal energy at 0 K (Hartree): -434.048127
Internal energy at 298.15 K (Hartree): -434.040147
Enthalpy at 298.15 K (Hartree): -434.039203
Free energy at 298.15 K (Hartree): -434.081275
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1566.384200746
Atomization energy at 298.15 K (kcal/mol): -1575.596660375
Atomization enthalpy at 298.15 K (kcal/mol): -1584.486580378
Atomization free energy at 298.15 K (kcal/mol): -1457.062092802