Molecule SMILES: CC(C)C1OC(C)C1O
Rotational constants A, B, C (GHz): 2.50856, 1.20516, 0.95682
Dipole moment mu (Debye): 0.3876
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1356.0814
Zero-point vibrational energy (Hartree): 0.203508
Internal energy at 0 K (Hartree): -425.42084
Internal energy at 298.15 K (Hartree): -425.410304
Enthalpy at 298.15 K (Hartree): -425.40936
Free energy at 298.15 K (Hartree): -425.456555
Heat capacity at 298.15 K (cal/mol K): 38.964
Atomization energy at 0 K (kcal/mol): -2108.7163841041
Atomization energy at 298.15 K (kcal/mol): -2122.546054955
Atomization enthalpy at 298.15 K (kcal/mol): -2135.586946993
Atomization free energy at 298.15 K (kcal/mol): -1954.875022646