Molecule SMILES: OC1C2OCCC12O
Rotational constants A, B, C (GHz): 2.66246, 2.37667, 1.75296
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 59.5
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 801.0075
Zero-point vibrational energy (Hartree): 0.130682
Internal energy at 0 K (Hartree): -420.846608
Internal energy at 298.15 K (Hartree): -420.83939
Enthalpy at 298.15 K (Hartree): -420.838446
Free energy at 298.15 K (Hartree): -420.877676
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1516.5806939431
Atomization energy at 298.15 K (kcal/mol): -1526.27131543
Atomization enthalpy at 298.15 K (kcal/mol): -1535.161862942
Atomization free energy at 298.15 K (kcal/mol): -1408.807278211