Molecule SMILES: CC(=O)C1OC1CO
Rotational constants A, B, C (GHz): 3.65374, 1.22669, 1.20034
Dipole moment mu (Debye): 1.3557
Isotropic polarizability alpha (Bohr^3): 61.59
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1065.1649
Zero-point vibrational energy (Hartree): 0.127506
Internal energy at 0 K (Hartree): -420.863385
Internal energy at 298.15 K (Hartree): -420.854539
Enthalpy at 298.15 K (Hartree): -420.853595
Free energy at 298.15 K (Hartree): -420.897782
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1527.1084124361
Atomization energy at 298.15 K (kcal/mol): -1535.777449271
Atomization enthalpy at 298.15 K (kcal/mol): -1544.667996783
Atomization free energy at 298.15 K (kcal/mol): -1421.4239741651