Molecule SMILES: OCC12CC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.66572, 1.68055, 1.27484
Dipole moment mu (Debye): 3.8902
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1006.3536
Zero-point vibrational energy (Hartree): 0.136126
Internal energy at 0 K (Hartree): -458.951334
Internal energy at 298.15 K (Hartree): -458.943674
Enthalpy at 298.15 K (Hartree): -458.94273
Free energy at 298.15 K (Hartree): -458.983481
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1678.4491505291
Atomization energy at 298.15 K (kcal/mol): -1688.751593291
Atomization enthalpy at 298.15 K (kcal/mol): -1698.234509299
Atomization free energy at 298.15 K (kcal/mol): -1562.2256986031