Molecule SMILES: O=C1CC2OCC12
Rotational constants A, B, C (GHz): 5.49452, 2.56783, 2.07208
Dipole moment mu (Debye): 1.9615
Isotropic polarizability alpha (Bohr^3): 53.68
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 622.9238
Zero-point vibrational energy (Hartree): 0.1018
Internal energy at 0 K (Hartree): -344.430692
Internal energy at 298.15 K (Hartree): -344.424922
Enthalpy at 298.15 K (Hartree): -344.423977
Free energy at 298.15 K (Hartree): -344.46045
Heat capacity at 298.15 K (cal/mol K): 21.393
Atomization energy at 0 K (kcal/mol): -1296.4561843241
Atomization energy at 298.15 K (kcal/mol): -1304.389780611
Atomization enthalpy at 298.15 K (kcal/mol): -1311.501340108
Atomization free energy at 298.15 K (kcal/mol): -1210.614835651