Molecule SMILES: COC(C#N)C(N)C#N
Rotational constants A, B, C (GHz): 2.27877, 1.24674, 0.95275
Dipole moment mu (Debye): 2.3637
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1241.6182
Zero-point vibrational energy (Hartree): 0.122961
Internal energy at 0 K (Hartree): -434.062954
Internal energy at 298.15 K (Hartree): -434.053055
Enthalpy at 298.15 K (Hartree): -434.052111
Free energy at 298.15 K (Hartree): -434.098286
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1575.688276689
Atomization energy at 298.15 K (kcal/mol): -1583.696546547
Atomization enthalpy at 298.15 K (kcal/mol): -1592.58646655
Atomization free energy at 298.15 K (kcal/mol): -1467.736648401