Molecule SMILES: OCC1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 4.26438, 0.93565, 0.83335
Dipole moment mu (Debye): 3.3587
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1349.8182
Zero-point vibrational energy (Hartree): 0.133762
Internal energy at 0 K (Hartree): -458.924165
Internal energy at 298.15 K (Hartree): -458.915395
Enthalpy at 298.15 K (Hartree): -458.91445
Free energy at 298.15 K (Hartree): -458.9581
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1661.4003585081
Atomization energy at 298.15 K (kcal/mol): -1671.00626628
Atomization enthalpy at 298.15 K (kcal/mol): -1680.488554779
Atomization free energy at 298.15 K (kcal/mol): -1546.298892674