Molecule SMILES: OCC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.69973, 1.67384, 1.28502
Dipole moment mu (Debye): 4.0579
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 997.7169
Zero-point vibrational energy (Hartree): 0.137505
Internal energy at 0 K (Hartree): -458.976719
Internal energy at 298.15 K (Hartree): -458.969339
Enthalpy at 298.15 K (Hartree): -458.968395
Free energy at 298.15 K (Hartree): -459.008577
Heat capacity at 298.15 K (cal/mol K): 28.97
Atomization energy at 0 K (kcal/mol): -1694.3784664941
Atomization energy at 298.15 K (kcal/mol): -1704.856611776
Atomization enthalpy at 298.15 K (kcal/mol): -1714.339527784
Atomization free energy at 298.15 K (kcal/mol): -1577.973664467