Molecule SMILES: CC1OC1C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.56139, 1.27326, 1.11036
Dipole moment mu (Debye): 3.8113
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1158.5908
Zero-point vibrational energy (Hartree): 0.132477
Internal energy at 0 K (Hartree): -458.919704
Internal energy at 298.15 K (Hartree): -458.910616
Enthalpy at 298.15 K (Hartree): -458.909672
Free energy at 298.15 K (Hartree): -458.954586
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1658.6010408591
Atomization energy at 298.15 K (kcal/mol): -1668.007400769
Atomization enthalpy at 298.15 K (kcal/mol): -1677.490316777
Atomization free energy at 298.15 K (kcal/mol): -1544.093826048