Molecule SMILES: OC1C2(O)CCC12O
Rotational constants A, B, C (GHz): 2.22228, 2.15983, 1.88041
Dipole moment mu (Debye): 0.4288
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 838.6859
Zero-point vibrational energy (Hartree): 0.128676
Internal energy at 0 K (Hartree): -420.829988
Internal energy at 298.15 K (Hartree): -420.821826
Enthalpy at 298.15 K (Hartree): -420.820882
Free energy at 298.15 K (Hartree): -420.861885
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1506.1514943631
Atomization energy at 298.15 K (kcal/mol): -1515.249747354
Atomization enthalpy at 298.15 K (kcal/mol): -1524.140294866
Atomization free energy at 298.15 K (kcal/mol): -1398.898283592