Molecule SMILES: O=C1CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.25257, 2.39855, 1.55955
Dipole moment mu (Debye): 4.4623
Isotropic polarizability alpha (Bohr^3): 54.71
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1483
Electronic spatial extent r2 (Bohr^2): 761.7475
Zero-point vibrational energy (Hartree): 0.083389
Internal energy at 0 K (Hartree): -418.483318
Internal energy at 298.15 K (Hartree): -418.476985
Enthalpy at 298.15 K (Hartree): -418.476041
Free energy at 298.15 K (Hartree): -418.514086
Heat capacity at 298.15 K (cal/mol K): 23.316
Atomization energy at 0 K (kcal/mol): -1289.2981891611
Atomization energy at 298.15 K (kcal/mol): -1295.989945137
Atomization enthalpy at 298.15 K (kcal/mol): -1302.508508629
Atomization free energy at 298.15 K (kcal/mol): -1208.0784442731