Molecule SMILES: CCC1OCOCC1O
Rotational constants A, B, C (GHz): 2.69487, 1.29179, 1.01445
Dipole moment mu (Debye): 1.7909
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1247.401
Zero-point vibrational energy (Hartree): 0.183081
Internal energy at 0 K (Hartree): -461.369469
Internal energy at 298.15 K (Hartree): -461.360427
Enthalpy at 298.15 K (Hartree): -461.359483
Free energy at 298.15 K (Hartree): -461.403112
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1940.1473864161
Atomization energy at 298.15 K (kcal/mol): -1953.136822716
Atomization enthalpy at 298.15 K (kcal/mol): -1964.991722744
Atomization free energy at 298.15 K (kcal/mol): -1798.12076441