Molecule SMILES: CC(C)C12OC3C1OC23
Rotational constants A, B, C (GHz): 2.82982, 1.56507, 1.22004
Dipole moment mu (Debye): 0.5738
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1072.9615
Zero-point vibrational energy (Hartree): 0.156638
Internal energy at 0 K (Hartree): -422.916919
Internal energy at 298.15 K (Hartree): -422.908506
Enthalpy at 298.15 K (Hartree): -422.907561
Free energy at 298.15 K (Hartree): -422.950048
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1793.1866611431
Atomization energy at 298.15 K (kcal/mol): -1804.794322625
Atomization enthalpy at 298.15 K (kcal/mol): -1815.462603134
Atomization free energy at 298.15 K (kcal/mol): -1664.464484955