Molecule SMILES: O=C1OCC2CC12
Rotational constants A, B, C (GHz): 4.9129, 2.9645, 2.13238
Dipole moment mu (Debye): 4.5061
Isotropic polarizability alpha (Bohr^3): 53.25
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 606.9522
Zero-point vibrational energy (Hartree): 0.10391
Internal energy at 0 K (Hartree): -344.486202
Internal energy at 298.15 K (Hartree): -344.480752
Enthalpy at 298.15 K (Hartree): -344.479808
Free energy at 298.15 K (Hartree): -344.51539
Heat capacity at 298.15 K (cal/mol K): 20.706
Atomization energy at 0 K (kcal/mol): -1331.289208914
Atomization energy at 298.15 K (kcal/mol): -1339.423608081
Atomization enthalpy at 298.15 K (kcal/mol): -1346.535795087
Atomization free energy at 298.15 K (kcal/mol): -1245.0901801111