Molecule SMILES: CC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.9685, 1.99844, 1.35037
Dipole moment mu (Debye): 5.0205
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 882.32
Zero-point vibrational energy (Hartree): 0.092682
Internal energy at 0 K (Hartree): -398.598165
Internal energy at 298.15 K (Hartree): -398.590115
Enthalpy at 298.15 K (Hartree): -398.589171
Free energy at 298.15 K (Hartree): -398.631128
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1349.0947767891
Atomization energy at 298.15 K (kcal/mol): -1355.597652556
Atomization enthalpy at 298.15 K (kcal/mol): -1362.709212053
Atomization free energy at 298.15 K (kcal/mol): -1262.514850023