Molecule SMILES: CC1CN2N=NC=C2O1
Rotational constants A, B, C (GHz): 4.70949, 1.3086, 1.06904
Dipole moment mu (Debye): 5.5762
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1090.2733
Zero-point vibrational energy (Hartree): 0.12672
Internal energy at 0 K (Hartree): -434.060942
Internal energy at 298.15 K (Hartree): -434.05374
Enthalpy at 298.15 K (Hartree): -434.052795
Free energy at 298.15 K (Hartree): -434.092956
Heat capacity at 298.15 K (cal/mol K): 27.105
Atomization energy at 0 K (kcal/mol): -1574.425728581
Atomization energy at 298.15 K (kcal/mol): -1584.126390212
Atomization enthalpy at 298.15 K (kcal/mol): -1593.015682706
Atomization free energy at 298.15 K (kcal/mol): -1464.392025431