Molecule SMILES: CC(O)C12COCC1O2
Rotational constants A, B, C (GHz): 3.28443, 1.27038, 1.06803
Dipole moment mu (Debye): 2.3373
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1165.5528
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -460.144448
Internal energy at 298.15 K (Hartree): -460.135722
Enthalpy at 298.15 K (Hartree): -460.134778
Free energy at 298.15 K (Hartree): -460.178156
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1799.2873036411
Atomization energy at 298.15 K (kcal/mol): -1810.697927297
Atomization enthalpy at 298.15 K (kcal/mol): -1821.366835315
Atomization free energy at 298.15 K (kcal/mol): -1670.672431492