Molecule SMILES: CC1(O)CN2N=NC=C12
Rotational constants A, B, C (GHz): 3.62819, 1.3216, 1.20815
Dipole moment mu (Debye): 5.3369
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1051.8646
Zero-point vibrational energy (Hartree): 0.124752
Internal energy at 0 K (Hartree): -434.0244
Internal energy at 298.15 K (Hartree): -434.01658
Enthalpy at 298.15 K (Hartree): -434.015635
Free energy at 298.15 K (Hartree): -434.056694
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1551.495294703
Atomization energy at 298.15 K (kcal/mol): -1560.808155772
Atomization enthalpy at 298.15 K (kcal/mol): -1569.697448266
Atomization free energy at 298.15 K (kcal/mol): -1441.6372940731