Molecule SMILES: CC(O)C1(CN1C)C#N
Rotational constants A, B, C (GHz): 1.91111, 1.53119, 1.18376
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1166.5857
Zero-point vibrational energy (Hartree): 0.156947
Internal energy at 0 K (Hartree): -419.186278
Internal energy at 298.15 K (Hartree): -419.176291
Enthalpy at 298.15 K (Hartree): -419.175346
Free energy at 298.15 K (Hartree): -419.220929
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -1801.3367480351
Atomization energy at 298.15 K (kcal/mol): -1811.956082842
Atomization enthalpy at 298.15 K (kcal/mol): -1822.624363351
Atomization free energy at 298.15 K (kcal/mol): -1673.209450379