Molecule SMILES: COC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.28624, 1.32069, 1.0515
Dipole moment mu (Debye): 4.0828
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1217.3729
Zero-point vibrational energy (Hartree): 0.145092
Internal energy at 0 K (Hartree): -439.064459
Internal energy at 298.15 K (Hartree): -439.054762
Enthalpy at 298.15 K (Hartree): -439.053818
Free energy at 298.15 K (Hartree): -439.099223
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1737.165167659
Atomization energy at 298.15 K (kcal/mol): -1747.0779273321
Atomization enthalpy at 298.15 K (kcal/mol): -1757.153839345
Atomization free energy at 298.15 K (kcal/mol): -1615.846342653