Molecule SMILES: OCC1(C#N)C2CN1C2
Rotational constants A, B, C (GHz): 2.53335, 1.65506, 1.17631
Dipole moment mu (Debye): 3.2621
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1050.7694
Zero-point vibrational energy (Hartree): 0.136749
Internal energy at 0 K (Hartree): -417.921179
Internal energy at 298.15 K (Hartree): -417.913172
Enthalpy at 298.15 K (Hartree): -417.912228
Free energy at 298.15 K (Hartree): -417.953924
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1635.327359558
Atomization energy at 298.15 K (kcal/mol): -1645.412056697
Atomization enthalpy at 298.15 K (kcal/mol): -1654.894972705
Atomization free energy at 298.15 K (kcal/mol): -1519.37499152