Molecule SMILES: COC(CN)(CN)C#N
Rotational constants A, B, C (GHz): 1.70502, 1.42521, 1.23054
Dipole moment mu (Debye): 4.2385
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1211.3811
Zero-point vibrational energy (Hartree): 0.169839
Internal energy at 0 K (Hartree): -436.445786
Internal energy at 298.15 K (Hartree): -436.434875
Enthalpy at 298.15 K (Hartree): -436.43393
Free energy at 298.15 K (Hartree): -436.481537
Heat capacity at 298.15 K (cal/mol K): 38.596
Atomization energy at 0 K (kcal/mol): -1815.233562349
Atomization energy at 298.15 K (kcal/mol): -1826.161004075
Atomization enthalpy at 298.15 K (kcal/mol): -1837.422280589
Atomization free energy at 298.15 K (kcal/mol): -1680.8029367881