Molecule SMILES: NC1C2OC(=N)C12C#N
Rotational constants A, B, C (GHz): 2.26611, 1.62402, 1.19463
Dipole moment mu (Debye): 4.2637
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1034.9926
Zero-point vibrational energy (Hartree): 0.101426
Internal energy at 0 K (Hartree): -432.836948
Internal energy at 298.15 K (Hartree): -432.829127
Enthalpy at 298.15 K (Hartree): -432.828183
Free energy at 298.15 K (Hartree): -432.869313
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1434.210097549
Atomization energy at 298.15 K (kcal/mol): -1441.745225621
Atomization enthalpy at 298.15 K (kcal/mol): -1449.449153614
Atomization free energy at 298.15 K (kcal/mol): -1337.76761183