Molecule SMILES: CC12OC1C(C=O)C2O
Rotational constants A, B, C (GHz): 2.99099, 1.44233, 1.22729
Dipole moment mu (Debye): 3.9872
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1055.3892
Zero-point vibrational energy (Hartree): 0.133476
Internal energy at 0 K (Hartree): -458.93425
Internal energy at 298.15 K (Hartree): -458.925647
Enthalpy at 298.15 K (Hartree): -458.924703
Free energy at 298.15 K (Hartree): -458.967359
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1667.7287867731
Atomization energy at 298.15 K (kcal/mol): -1677.4394885481
Atomization enthalpy at 298.15 K (kcal/mol): -1686.922404556
Atomization free energy at 298.15 K (kcal/mol): -1552.1089985051