Molecule SMILES: CC1(C)C2OC3C2OC13
Rotational constants A, B, C (GHz): 2.60579, 2.04027, 1.55031
Dipole moment mu (Debye): 0.2803
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 925.8656
Zero-point vibrational energy (Hartree): 0.159337
Internal energy at 0 K (Hartree): -422.973742
Internal energy at 298.15 K (Hartree): -422.966306
Enthalpy at 298.15 K (Hartree): -422.965362
Free energy at 298.15 K (Hartree): -423.005046
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1828.8436050501
Atomization energy at 298.15 K (kcal/mol): -1841.064342825
Atomization enthalpy at 298.15 K (kcal/mol): -1851.7332508431
Atomization free energy at 298.15 K (kcal/mol): -1698.976224937