Molecule SMILES: CC1=C(C=O)C(O)CC1
Rotational constants A, B, C (GHz): 2.12363, 1.6109, 0.96122
Dipole moment mu (Debye): 4.2285
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1224.2551
Zero-point vibrational energy (Hartree): 0.1587
Internal energy at 0 K (Hartree): -423.06471
Internal energy at 298.15 K (Hartree): -423.055717
Enthalpy at 298.15 K (Hartree): -423.054773
Free energy at 298.15 K (Hartree): -423.098417
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1885.9268437621
Atomization energy at 298.15 K (kcal/mol): -1897.1705500241
Atomization enthalpy at 298.15 K (kcal/mol): -1907.8394580421
Atomization free energy at 298.15 K (kcal/mol): -1757.567367776