Molecule SMILES: CC(=O)C1CC1OC=O
Rotational constants A, B, C (GHz): 2.84841, 1.0696, 0.92239
Dipole moment mu (Debye): 5.4977
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1306.395
Zero-point vibrational energy (Hartree): 0.132909
Internal energy at 0 K (Hartree): -458.986531
Internal energy at 298.15 K (Hartree): -458.977162
Enthalpy at 298.15 K (Hartree): -458.976218
Free energy at 298.15 K (Hartree): -459.021968
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1700.5355848021
Atomization energy at 298.15 K (kcal/mol): -1709.7656146831
Atomization enthalpy at 298.15 K (kcal/mol): -1719.248530691
Atomization free energy at 298.15 K (kcal/mol): -1586.3766374861