Molecule SMILES: OC1C(O)C2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.40875, 1.57693, 1.13258
Dipole moment mu (Debye): 1.2177
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1088.6194
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -458.945422
Internal energy at 298.15 K (Hartree): -458.936528
Enthalpy at 298.15 K (Hartree): -458.935583
Free energy at 298.15 K (Hartree): -458.979567
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1674.7393173211
Atomization energy at 298.15 K (kcal/mol): -1684.2674139771
Atomization enthalpy at 298.15 K (kcal/mol): -1693.749702476
Atomization free energy at 298.15 K (kcal/mol): -1559.769628377