Molecule SMILES: O=C1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.37013, 2.11413, 1.82696
Dipole moment mu (Debye): 5.5478
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 731.8186
Zero-point vibrational energy (Hartree): 0.109319
Internal energy at 0 K (Hartree): -419.705283
Internal energy at 298.15 K (Hartree): -419.699558
Enthalpy at 298.15 K (Hartree): -419.698614
Free energy at 298.15 K (Hartree): -419.73508
Heat capacity at 298.15 K (cal/mol K): 22.756
Atomization energy at 0 K (kcal/mol): -1428.2406044321
Atomization energy at 298.15 K (kcal/mol): -1437.090991368
Atomization enthalpy at 298.15 K (kcal/mol): -1444.79554687
Atomization free energy at 298.15 K (kcal/mol): -1333.040586533