Molecule SMILES: CC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 4.1033, 1.87777, 1.29854
Dipole moment mu (Debye): 1.7913
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 876.0839
Zero-point vibrational energy (Hartree): 0.096512
Internal energy at 0 K (Hartree): -394.796104
Internal energy at 298.15 K (Hartree): -394.789342
Enthalpy at 298.15 K (Hartree): -394.788397
Free energy at 298.15 K (Hartree): -394.827208
Heat capacity at 298.15 K (cal/mol K): 24.697
Atomization energy at 0 K (kcal/mol): -1312.4281709011
Atomization energy at 298.15 K (kcal/mol): -1319.738650751
Atomization enthalpy at 298.15 K (kcal/mol): -1326.849582739
Atomization free energy at 298.15 K (kcal/mol): -1224.321514738