Molecule SMILES: CC1(O)C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.2657, 1.78623, 1.29092
Dipole moment mu (Debye): 2.0489
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 986.7717
Zero-point vibrational energy (Hartree): 0.11036
Internal energy at 0 K (Hartree): -494.95007
Internal energy at 298.15 K (Hartree): -494.941487
Enthalpy at 298.15 K (Hartree): -494.940543
Free energy at 298.15 K (Hartree): -494.98345
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1541.3227463041
Atomization energy at 298.15 K (kcal/mol): -1549.268265262
Atomization enthalpy at 298.15 K (kcal/mol): -1557.5651892601
Atomization free energy at 298.15 K (kcal/mol): -1438.987951075