Molecule SMILES: NC1C2OC1(C#N)C2N
Rotational constants A, B, C (GHz): 1.97186, 1.72278, 1.21938
Dipole moment mu (Debye): 4.6008
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1065.533
Zero-point vibrational energy (Hartree): 0.124806
Internal energy at 0 K (Hartree): -433.989459
Internal energy at 298.15 K (Hartree): -433.981111
Enthalpy at 298.15 K (Hartree): -433.980167
Free energy at 298.15 K (Hartree): -434.022194
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1529.5695027341
Atomization energy at 298.15 K (kcal/mol): -1538.551039051
Atomization enthalpy at 298.15 K (kcal/mol): -1547.440959054
Atomization free energy at 298.15 K (kcal/mol): -1419.988233573