Molecule SMILES: O=CCC1OCC1=O
Rotational constants A, B, C (GHz): 4.74095, 1.16943, 0.984
Dipole moment mu (Debye): 2.4636
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1108.3018
Zero-point vibrational energy (Hartree): 0.104354
Internal energy at 0 K (Hartree): -419.673494
Internal energy at 298.15 K (Hartree): -419.665559
Enthalpy at 298.15 K (Hartree): -419.664615
Free energy at 298.15 K (Hartree): -419.707354
Heat capacity at 298.15 K (cal/mol K): 26.743
Atomization energy at 0 K (kcal/mol): -1408.2927208311
Atomization energy at 298.15 K (kcal/mol): -1415.756312877
Atomization enthalpy at 298.15 K (kcal/mol): -1423.460868379
Atomization free energy at 298.15 K (kcal/mol): -1315.6422719991