Molecule SMILES: OC1CCOCOC1=O
Rotational constants A, B, C (GHz): 2.47842, 1.62187, 1.11413
Dipole moment mu (Debye): 3.3803
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1074.3303
Zero-point vibrational energy (Hartree): 0.136686
Internal energy at 0 K (Hartree): -496.122429
Internal energy at 298.15 K (Hartree): -496.114201
Enthalpy at 298.15 K (Hartree): -496.113256
Free energy at 298.15 K (Hartree): -496.155738
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1649.1369501211
Atomization energy at 298.15 K (kcal/mol): -1659.082340262
Atomization enthalpy at 298.15 K (kcal/mol): -1668.564628761
Atomization free energy at 298.15 K (kcal/mol): -1533.386639981