Molecule SMILES: CC(O)C1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.16026, 1.27223, 1.06029
Dipole moment mu (Debye): 5.397
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1231.9401
Zero-point vibrational energy (Hartree): 0.158191
Internal energy at 0 K (Hartree): -419.193192
Internal energy at 298.15 K (Hartree): -419.183505
Enthalpy at 298.15 K (Hartree): -419.182561
Free energy at 298.15 K (Hartree): -419.228142
Heat capacity at 298.15 K (cal/mol K): 35.529
Atomization energy at 0 K (kcal/mol): -1805.6753452611
Atomization energy at 298.15 K (kcal/mol): -1816.4829327681
Atomization enthalpy at 298.15 K (kcal/mol): -1827.151840786
Atomization free energy at 298.15 K (kcal/mol): -1677.735672796