Molecule SMILES: OC1CCC(O)COC1
Rotational constants A, B, C (GHz): 2.85426, 1.15314, 0.87883
Dipole moment mu (Debye): 1.3601
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1323.4023
Zero-point vibrational energy (Hartree): 0.183298
Internal energy at 0 K (Hartree): -461.353347
Internal energy at 298.15 K (Hartree): -461.344218
Enthalpy at 298.15 K (Hartree): -461.343274
Free energy at 298.15 K (Hartree): -461.387271
Heat capacity at 298.15 K (cal/mol K): 35.04
Atomization energy at 0 K (kcal/mol): -1930.0306863181
Atomization energy at 298.15 K (kcal/mol): -1942.9655293351
Atomization enthalpy at 298.15 K (kcal/mol): -1954.8204293631
Atomization free energy at 298.15 K (kcal/mol): -1788.180394341