Molecule SMILES: CCOCCC(=O)C#N
Rotational constants A, B, C (GHz): 5.51429, 0.55716, 0.51247
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 2073.8791
Zero-point vibrational energy (Hartree): 0.144258
Internal energy at 0 K (Hartree): -439.099721
Internal energy at 298.15 K (Hartree): -439.089295
Enthalpy at 298.15 K (Hartree): -439.088351
Free energy at 298.15 K (Hartree): -439.136944
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1759.2923900171
Atomization energy at 298.15 K (kcal/mol): -1768.747695629
Atomization enthalpy at 298.15 K (kcal/mol): -1778.823607642
Atomization free energy at 298.15 K (kcal/mol): -1639.5166096421