Molecule SMILES: OCC(O)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.40365, 1.34584, 1.05592
Dipole moment mu (Debye): 3.4743
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1163.7929
Zero-point vibrational energy (Hartree): 0.135284
Internal energy at 0 K (Hartree): -455.11534
Internal energy at 298.15 K (Hartree): -455.10616
Enthalpy at 298.15 K (Hartree): -455.105215
Free energy at 298.15 K (Hartree): -455.149407
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1620.4892817441
Atomization energy at 298.15 K (kcal/mol): -1629.837283317
Atomization enthalpy at 298.15 K (kcal/mol): -1639.319571816
Atomization free energy at 298.15 K (kcal/mol): -1505.110456932