Molecule SMILES: OC1CCC2=C1NN=N2
Rotational constants A, B, C (GHz): 3.11577, 1.5714, 1.15287
Dipole moment mu (Debye): 4.3071
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1028.1461
Zero-point vibrational energy (Hartree): 0.127396
Internal energy at 0 K (Hartree): -434.061502
Internal energy at 298.15 K (Hartree): -434.054193
Enthalpy at 298.15 K (Hartree): -434.053249
Free energy at 298.15 K (Hartree): -434.093478
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1574.7771336211
Atomization energy at 298.15 K (kcal/mol): -1584.4106517891
Atomization enthalpy at 298.15 K (kcal/mol): -1593.300571792
Atomization free energy at 298.15 K (kcal/mol): -1464.7195851291