Molecule SMILES: C1C2OC3=C(N=NN3)C12
Rotational constants A, B, C (GHz): 4.19483, 1.63674, 1.28416
Dipole moment mu (Debye): 4.018
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 916.6415
Zero-point vibrational energy (Hartree): 0.104061
Internal energy at 0 K (Hartree): -432.824517
Internal energy at 298.15 K (Hartree): -432.818458
Enthalpy at 298.15 K (Hartree): -432.817514
Free energy at 298.15 K (Hartree): -432.854818
Heat capacity at 298.15 K (cal/mol K): 24.564
Atomization energy at 0 K (kcal/mol): -1426.4095331701
Atomization energy at 298.15 K (kcal/mol): -1435.0503321001
Atomization enthalpy at 298.15 K (kcal/mol): -1442.754260093
Atomization free energy at 298.15 K (kcal/mol): -1328.6718688751