Molecule SMILES: CC(C=O)C1CO1
Rotational constants A, B, C (GHz): 3.27176, 2.63368, 1.7138
Dipole moment mu (Debye): 2.5321
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 752.0313
Zero-point vibrational energy (Hartree): 0.122855
Internal energy at 0 K (Hartree): -345.638117
Internal energy at 298.15 K (Hartree): -345.630505
Enthalpy at 298.15 K (Hartree): -345.629561
Free energy at 298.15 K (Hartree): -345.670338
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1426.2746187351
Atomization energy at 298.15 K (kcal/mol): -1434.8294489321
Atomization enthalpy at 298.15 K (kcal/mol): -1443.127627948
Atomization free energy at 298.15 K (kcal/mol): -1328.607862957