Molecule SMILES: COC1OCC(=O)C1O
Rotational constants A, B, C (GHz): 2.45792, 1.45787, 1.12778
Dipole moment mu (Debye): 3.3635
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1114.7891
Zero-point vibrational energy (Hartree): 0.134447
Internal energy at 0 K (Hartree): -496.105182
Internal energy at 298.15 K (Hartree): -496.096259
Enthalpy at 298.15 K (Hartree): -496.095315
Free energy at 298.15 K (Hartree): -496.139198
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1638.3143023981
Atomization energy at 298.15 K (kcal/mol): -1647.823573784
Atomization enthalpy at 298.15 K (kcal/mol): -1657.3064897921
Atomization free energy at 298.15 K (kcal/mol): -1523.0076411211