Molecule SMILES: CC(O)C1OC1CO
Rotational constants A, B, C (GHz): 3.94608, 1.11651, 1.00386
Dipole moment mu (Debye): 2.2582
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1204.1839
Zero-point vibrational energy (Hartree): 0.151281
Internal energy at 0 K (Hartree): -422.044768
Internal energy at 298.15 K (Hartree): -422.035432
Enthalpy at 298.15 K (Hartree): -422.034488
Free energy at 298.15 K (Hartree): -422.079642
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1640.585257469
Atomization energy at 298.15 K (kcal/mol): -1650.723920382
Atomization enthalpy at 298.15 K (kcal/mol): -1660.800459904
Atomization free energy at 298.15 K (kcal/mol): -1521.829179219