Molecule SMILES: CC1=C(C)C(=O)NN=N1
Rotational constants A, B, C (GHz): 2.32673, 1.86205, 1.04771
Dipole moment mu (Debye): 1.9227
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1093.2532
Zero-point vibrational energy (Hartree): 0.123923
Internal energy at 0 K (Hartree): -434.091867
Internal energy at 298.15 K (Hartree): -434.083231
Enthalpy at 298.15 K (Hartree): -434.082287
Free energy at 298.15 K (Hartree): -434.126259
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1593.8314444061
Atomization energy at 298.15 K (kcal/mol): -1602.6322581311
Atomization enthalpy at 298.15 K (kcal/mol): -1611.5221781341
Atomization free energy at 298.15 K (kcal/mol): -1485.2899576581