Molecule SMILES: CC1=CC(OC=N)=NN1
Rotational constants A, B, C (GHz): 7.05332, 0.82924, 0.7484
Dipole moment mu (Debye): 4.9546
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1474.6368
Zero-point vibrational energy (Hartree): 0.124834
Internal energy at 0 K (Hartree): -434.090407
Internal energy at 298.15 K (Hartree): -434.081619
Enthalpy at 298.15 K (Hartree): -434.080675
Free energy at 298.15 K (Hartree): -434.125231
Heat capacity at 298.15 K (cal/mol K): 30.64
Atomization energy at 0 K (kcal/mol): -1592.9152812661
Atomization energy at 298.15 K (kcal/mol): -1601.620713623
Atomization enthalpy at 298.15 K (kcal/mol): -1610.510633626
Atomization free energy at 298.15 K (kcal/mol): -1484.644878406