Molecule SMILES: OCC12CC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.66723, 1.60087, 1.30205
Dipole moment mu (Debye): 2.5376
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1010.8539
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -458.942428
Internal energy at 298.15 K (Hartree): -458.934557
Enthalpy at 298.15 K (Hartree): -458.933613
Free energy at 298.15 K (Hartree): -458.974896
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1672.8605553751
Atomization energy at 298.15 K (kcal/mol): -1683.0305937381
Atomization enthalpy at 298.15 K (kcal/mol): -1692.513509746
Atomization free energy at 298.15 K (kcal/mol): -1556.838533838