Molecule SMILES: OCC1CC(O)C(=O)O1
Rotational constants A, B, C (GHz): 3.3231, 1.07918, 0.86518
Dipole moment mu (Debye): 2.1354
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1292.2702
Zero-point vibrational energy (Hartree): 0.135847
Internal energy at 0 K (Hartree): -496.138316
Internal energy at 298.15 K (Hartree): -496.12971
Enthalpy at 298.15 K (Hartree): -496.128766
Free energy at 298.15 K (Hartree): -496.172022
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1659.1061856041
Atomization energy at 298.15 K (kcal/mol): -1668.814377343
Atomization enthalpy at 298.15 K (kcal/mol): -1678.2972933511
Atomization free energy at 298.15 K (kcal/mol): -1543.604996537