Molecule SMILES: N=C1OCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.93148, 1.66671, 1.31681
Dipole moment mu (Debye): 4.3554
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.3146
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1003.2393
Zero-point vibrational energy (Hartree): 0.077326
Internal energy at 0 K (Hartree): -431.664928
Internal energy at 298.15 K (Hartree): -431.657017
Enthalpy at 298.15 K (Hartree): -431.656073
Free energy at 298.15 K (Hartree): -431.697867
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1326.608619283
Atomization energy at 298.15 K (kcal/mol): -1332.3101660571
Atomization enthalpy at 298.15 K (kcal/mol): -1338.82810204
Atomization free energy at 298.15 K (kcal/mol): -1243.897285502