Molecule SMILES: COC(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.06743, 0.7892, 0.64971
Dipole moment mu (Debye): 4.5066
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.3037
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1641.3799
Zero-point vibrational energy (Hartree): 0.134329
Internal energy at 0 K (Hartree): -418.023658
Internal energy at 298.15 K (Hartree): -418.013709
Enthalpy at 298.15 K (Hartree): -418.012765
Free energy at 298.15 K (Hartree): -418.059627
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1699.6338543691
Atomization energy at 298.15 K (kcal/mol): -1708.49992903
Atomization enthalpy at 298.15 K (kcal/mol): -1717.982845038
Atomization free energy at 298.15 K (kcal/mol): -1585.7045753471