Molecule SMILES: OCC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.23162, 1.97801, 1.40974
Dipole moment mu (Debye): 3.2077
Isotropic polarizability alpha (Bohr^3): 57.29
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 856.6278
Zero-point vibrational energy (Hartree): 0.106701
Internal energy at 0 K (Hartree): -419.66292
Internal energy at 298.15 K (Hartree): -419.65568
Enthalpy at 298.15 K (Hartree): -419.654735
Free energy at 298.15 K (Hartree): -419.695081
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1401.657440665
Atomization energy at 298.15 K (kcal/mol): -1409.5571514661
Atomization enthalpy at 298.15 K (kcal/mol): -1417.261079459
Atomization free energy at 298.15 K (kcal/mol): -1307.940854042