Molecule SMILES: C1C2OC2C2=C1N=NN2
Rotational constants A, B, C (GHz): 4.12634, 1.59176, 1.24705
Dipole moment mu (Debye): 4.0506
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 931.2766
Zero-point vibrational energy (Hartree): 0.104372
Internal energy at 0 K (Hartree): -432.837393
Internal energy at 298.15 K (Hartree): -432.831345
Enthalpy at 298.15 K (Hartree): -432.830401
Free energy at 298.15 K (Hartree): -432.867798
Heat capacity at 298.15 K (cal/mol K): 24.096
Atomization energy at 0 K (kcal/mol): -1434.4893390541
Atomization energy at 298.15 K (kcal/mol): -1443.1370405831
Atomization enthalpy at 298.15 K (kcal/mol): -1450.840968576
Atomization free energy at 298.15 K (kcal/mol): -1336.8169356951