Molecule SMILES: COC(CCCO)C#N
Rotational constants A, B, C (GHz): 3.02771, 0.69592, 0.58506
Dipole moment mu (Debye): 2.8037
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1862.8576
Zero-point vibrational energy (Hartree): 0.168406
Internal energy at 0 K (Hartree): -440.280782
Internal energy at 298.15 K (Hartree): -440.269855
Enthalpy at 298.15 K (Hartree): -440.268911
Free energy at 298.15 K (Hartree): -440.317983
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -1872.5671771521
Atomization energy at 298.15 K (kcal/mol): -1883.4852062431
Atomization enthalpy at 298.15 K (kcal/mol): -1894.747110266
Atomization free energy at 298.15 K (kcal/mol): -1739.4066298071