Molecule SMILES: CC(=O)C1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.04336, 1.6049, 1.27037
Dipole moment mu (Debye): 2.8654
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1080.829
Zero-point vibrational energy (Hartree): 0.132233
Internal energy at 0 K (Hartree): -458.966158
Internal energy at 298.15 K (Hartree): -458.956677
Enthalpy at 298.15 K (Hartree): -458.955733
Free energy at 298.15 K (Hartree): -459.001445
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1687.7513439451
Atomization energy at 298.15 K (kcal/mol): -1696.911092818
Atomization enthalpy at 298.15 K (kcal/mol): -1706.394008826
Atomization free energy at 298.15 K (kcal/mol): -1573.4982702791