Molecule SMILES: CC1(CCO1)C=O
Rotational constants A, B, C (GHz): 3.76522, 2.49675, 2.02387
Dipole moment mu (Debye): 2.0204
Isotropic polarizability alpha (Bohr^3): 57.24
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 700.5223
Zero-point vibrational energy (Hartree): 0.123226
Internal energy at 0 K (Hartree): -345.647032
Internal energy at 298.15 K (Hartree): -345.639692
Enthalpy at 298.15 K (Hartree): -345.638747
Free energy at 298.15 K (Hartree): -345.678765
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1431.8688614701
Atomization energy at 298.15 K (kcal/mol): -1440.5943741151
Atomization enthalpy at 298.15 K (kcal/mol): -1448.891925622
Atomization free energy at 298.15 K (kcal/mol): -1333.8958813