Molecule SMILES: NC1=CC(OC=N)=CO1
Rotational constants A, B, C (GHz): 6.84739, 0.82112, 0.7452
Dipole moment mu (Debye): 3.2865
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1445.4354
Zero-point vibrational energy (Hartree): 0.112693
Internal energy at 0 K (Hartree): -453.956222
Internal energy at 298.15 K (Hartree): -453.947846
Enthalpy at 298.15 K (Hartree): -453.946902
Free energy at 298.15 K (Hartree): -453.989738
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1520.9839245961
Atomization energy at 298.15 K (kcal/mol): -1529.059337917
Atomization enthalpy at 298.15 K (kcal/mol): -1537.356261915
Atomization free energy at 298.15 K (kcal/mol): -1418.630304097