Molecule SMILES: OC(C#CC#N)C1CO1
Rotational constants A, B, C (GHz): 3.62044, 0.74694, 0.63798
Dipole moment mu (Debye): 4.7799
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1632.3809
Zero-point vibrational energy (Hartree): 0.09907
Internal energy at 0 K (Hartree): -436.631315
Internal energy at 298.15 K (Hartree): -436.622298
Enthalpy at 298.15 K (Hartree): -436.621354
Free energy at 298.15 K (Hartree): -436.666301
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1466.048649191
Atomization energy at 298.15 K (kcal/mol): -1472.833904008
Atomization enthalpy at 298.15 K (kcal/mol): -1480.537832001
Atomization free energy at 298.15 K (kcal/mol): -1371.6110547271