Molecule SMILES: OCC1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.39346, 1.11269, 0.86986
Dipole moment mu (Debye): 0.8334
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1268.9795
Zero-point vibrational energy (Hartree): 0.134679
Internal energy at 0 K (Hartree): -459.010096
Internal energy at 298.15 K (Hartree): -459.001542
Enthalpy at 298.15 K (Hartree): -459.000597
Free energy at 298.15 K (Hartree): -459.044455
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1715.3228343871
Atomization energy at 298.15 K (kcal/mol): -1725.064284103
Atomization enthalpy at 298.15 K (kcal/mol): -1734.5465726021
Atomization free energy at 298.15 K (kcal/mol): -1600.487432369