Molecule SMILES: O=C1CC2CC2OCO1
Rotational constants A, B, C (GHz): 2.88684, 1.55758, 1.10335
Dipole moment mu (Debye): 3.8138
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1067.8231
Zero-point vibrational energy (Hartree): 0.137257
Internal energy at 0 K (Hartree): -458.973879
Internal energy at 298.15 K (Hartree): -458.966312
Enthalpy at 298.15 K (Hartree): -458.965368
Free energy at 298.15 K (Hartree): -459.006394
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1692.5963409341
Atomization energy at 298.15 K (kcal/mol): -1702.957142033
Atomization enthalpy at 298.15 K (kcal/mol): -1712.440058041
Atomization free energy at 298.15 K (kcal/mol): -1576.6038123201