Molecule SMILES: CCC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.50657, 1.15472, 0.92654
Dipole moment mu (Debye): 1.8727
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1245.4286
Zero-point vibrational energy (Hartree): 0.125266
Internal energy at 0 K (Hartree): -434.084231
Internal energy at 298.15 K (Hartree): -434.076205
Enthalpy at 298.15 K (Hartree): -434.075261
Free energy at 298.15 K (Hartree): -434.117412
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1589.0397856821
Atomization energy at 298.15 K (kcal/mol): -1598.2233798971
Atomization enthalpy at 298.15 K (kcal/mol): -1607.1132999001
Atomization free energy at 298.15 K (kcal/mol): -1479.7383855351