Molecule SMILES: OC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 3.06808, 1.6617, 1.41945
Dipole moment mu (Debye): 4.3522
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 918.4259
Zero-point vibrational energy (Hartree): 0.117151
Internal energy at 0 K (Hartree): -399.783721
Internal energy at 298.15 K (Hartree): -399.775367
Enthalpy at 298.15 K (Hartree): -399.774423
Free energy at 298.15 K (Hartree): -399.816634
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1465.190216879
Atomization energy at 298.15 K (kcal/mol): -1473.2794353981
Atomization enthalpy at 298.15 K (kcal/mol): -1481.576986905
Atomization free energy at 298.15 K (kcal/mol): -1365.2079528911