Molecule SMILES: OCC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.56144, 0.9845, 0.85811
Dipole moment mu (Debye): 2.4265
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1296.4315
Zero-point vibrational energy (Hartree): 0.110477
Internal energy at 0 K (Hartree): -494.932072
Internal energy at 298.15 K (Hartree): -494.923521
Enthalpy at 298.15 K (Hartree): -494.922577
Free energy at 298.15 K (Hartree): -494.966592
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1530.0288393221
Atomization energy at 298.15 K (kcal/mol): -1537.994438568
Atomization enthalpy at 298.15 K (kcal/mol): -1546.291362566
Atomization free energy at 298.15 K (kcal/mol): -1428.4094043531