Molecule SMILES: O=C1CC2CCOCC12
Rotational constants A, B, C (GHz): 2.67152, 1.55483, 1.20589
Dipole moment mu (Debye): 3.6135
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1071.8198
Zero-point vibrational energy (Hartree): 0.161009
Internal energy at 0 K (Hartree): -423.039322
Internal energy at 298.15 K (Hartree): -423.031741
Enthalpy at 298.15 K (Hartree): -423.030796
Free energy at 298.15 K (Hartree): -423.071545
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1869.9956452701
Atomization energy at 298.15 K (kcal/mol): -1882.12539424
Atomization enthalpy at 298.15 K (kcal/mol): -1892.793674749
Atomization free energy at 298.15 K (kcal/mol): -1740.7049459281