Molecule SMILES: OC1(CC1(O)C#N)C=O
Rotational constants A, B, C (GHz): 2.34493, 1.46757, 1.08541
Dipole moment mu (Debye): 3.41
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1085.6214
Zero-point vibrational energy (Hartree): 0.097344
Internal energy at 0 K (Hartree): -473.813305
Internal energy at 298.15 K (Hartree): -473.804365
Enthalpy at 298.15 K (Hartree): -473.80342
Free energy at 298.15 K (Hartree): -473.846824
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1443.5731593381
Atomization energy at 298.15 K (kcal/mol): -1450.4061048391
Atomization enthalpy at 298.15 K (kcal/mol): -1458.1094053231
Atomization free energy at 298.15 K (kcal/mol): -1347.958985499