Molecule SMILES: CC1=NC(=NO1)C1CN1
Rotational constants A, B, C (GHz): 5.73665, 0.97461, 0.89013
Dipole moment mu (Debye): 2.6154
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1301.4575
Zero-point vibrational energy (Hartree): 0.125287
Internal energy at 0 K (Hartree): -434.052263
Internal energy at 298.15 K (Hartree): -434.044179
Enthalpy at 298.15 K (Hartree): -434.043234
Free energy at 298.15 K (Hartree): -434.086054
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1568.97957797
Atomization energy at 298.15 K (kcal/mol): -1578.126776663
Atomization enthalpy at 298.15 K (kcal/mol): -1587.016069157
Atomization free energy at 298.15 K (kcal/mol): -1460.060958313