Molecule SMILES: OC1C2C1C(=O)CC2O
Rotational constants A, B, C (GHz): 1.99936, 1.80298, 1.2548
Dipole moment mu (Debye): 2.4416
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1039.0483
Zero-point vibrational energy (Hartree): 0.135656
Internal energy at 0 K (Hartree): -458.96947
Internal energy at 298.15 K (Hartree): -458.961301
Enthalpy at 298.15 K (Hartree): -458.960357
Free energy at 298.15 K (Hartree): -459.002279
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1689.8296537531
Atomization energy at 298.15 K (kcal/mol): -1699.8126944341
Atomization enthalpy at 298.15 K (kcal/mol): -1709.295610442
Atomization free energy at 298.15 K (kcal/mol): -1574.021612785