Molecule SMILES: CC(O)CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.36294, 1.24222, 0.97283
Dipole moment mu (Debye): 3.6693
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1291.3181
Zero-point vibrational energy (Hartree): 0.168954
Internal energy at 0 K (Hartree): -440.27088
Internal energy at 298.15 K (Hartree): -440.261131
Enthalpy at 298.15 K (Hartree): -440.260187
Free energy at 298.15 K (Hartree): -440.305569
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -1866.3535830341
Atomization energy at 298.15 K (kcal/mol): -1878.010817727
Atomization enthalpy at 298.15 K (kcal/mol): -1889.27272175
Atomization free energy at 298.15 K (kcal/mol): -1731.6167330811