Molecule SMILES: CC(=O)C1C2OC2C1O
Rotational constants A, B, C (GHz): 2.62827, 1.54673, 1.19575
Dipole moment mu (Debye): 3.2662
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1058.2201
Zero-point vibrational energy (Hartree): 0.133844
Internal energy at 0 K (Hartree): -458.934787
Internal energy at 298.15 K (Hartree): -458.926266
Enthalpy at 298.15 K (Hartree): -458.925322
Free energy at 298.15 K (Hartree): -458.968368
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1668.065759106
Atomization energy at 298.15 K (kcal/mol): -1677.8279166191
Atomization enthalpy at 298.15 K (kcal/mol): -1687.310832627
Atomization free energy at 298.15 K (kcal/mol): -1552.742155086