Molecule SMILES: CC(O)C1C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.94019, 1.19741, 1.07678
Dipole moment mu (Debye): 3.8117
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1172.512
Zero-point vibrational energy (Hartree): 0.134251
Internal energy at 0 K (Hartree): -458.953345
Internal energy at 298.15 K (Hartree): -458.944734
Enthalpy at 298.15 K (Hartree): -458.943789
Free energy at 298.15 K (Hartree): -458.987305
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1679.7110711281
Atomization energy at 298.15 K (kcal/mol): -1689.4167528311
Atomization enthalpy at 298.15 K (kcal/mol): -1698.89904133
Atomization free energy at 298.15 K (kcal/mol): -1564.6252930191