Molecule SMILES: CC1(OC(=O)C1O)C#N
Rotational constants A, B, C (GHz): 2.52046, 1.35638, 1.16702
Dipole moment mu (Debye): 3.4558
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1073.179
Zero-point vibrational energy (Hartree): 0.098397
Internal energy at 0 K (Hartree): -473.849642
Internal energy at 298.15 K (Hartree): -473.840716
Enthalpy at 298.15 K (Hartree): -473.839772
Free energy at 298.15 K (Hartree): -473.88362
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1466.3749538711
Atomization energy at 298.15 K (kcal/mol): -1473.216684498
Atomization enthalpy at 298.15 K (kcal/mol): -1480.920612491
Atomization free energy at 298.15 K (kcal/mol): -1371.048806663