Molecule SMILES: C1CC1(C2OCCO2)O
Rotational constants A, B, C (GHz): 3.46547, 1.21476, 1.16818
Dipole moment mu (Debye): 1.6277
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1144.3465
Zero-point vibrational energy (Hartree): 0.159205
Internal energy at 0 K (Hartree): -460.143368
Internal energy at 298.15 K (Hartree): -460.134941
Enthalpy at 298.15 K (Hartree): -460.133996
Free energy at 298.15 K (Hartree): -460.17672
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1798.6095939211
Atomization energy at 298.15 K (kcal/mol): -1810.207842768
Atomization enthalpy at 298.15 K (kcal/mol): -1820.876123277
Atomization free energy at 298.15 K (kcal/mol): -1669.771328568