Molecule SMILES: OCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 3.22561, 1.52669, 1.16656
Dipole moment mu (Debye): 1.9796
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1020.3437
Zero-point vibrational energy (Hartree): 0.13076
Internal energy at 0 K (Hartree): -379.897425
Internal energy at 298.15 K (Hartree): -379.889092
Enthalpy at 298.15 K (Hartree): -379.888148
Free energy at 298.15 K (Hartree): -379.930672
Heat capacity at 298.15 K (cal/mol K): 29.47
Atomization energy at 0 K (kcal/mol): -1524.26956172
Atomization energy at 298.15 K (kcal/mol): -1533.260510672
Atomization enthalpy at 298.15 K (kcal/mol): -1542.151058184
Atomization free energy at 298.15 K (kcal/mol): -1417.759321605