Molecule SMILES: OC(C#N)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.43542, 1.13794, 1.05409
Dipole moment mu (Debye): 3.0064
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.302
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1106.1815
Zero-point vibrational energy (Hartree): 0.076708
Internal energy at 0 K (Hartree): -468.773297
Internal energy at 298.15 K (Hartree): -468.765491
Enthalpy at 298.15 K (Hartree): -468.764547
Free energy at 298.15 K (Hartree): -468.806677
Heat capacity at 298.15 K (cal/mol K): 27.162
Atomization energy at 0 K (kcal/mol): -1257.935289341
Atomization energy at 298.15 K (kcal/mol): -1263.702097051
Atomization enthalpy at 298.15 K (kcal/mol): -1270.220033034
Atomization free energy at 298.15 K (kcal/mol): -1175.244663357