Molecule SMILES: CC(C)C1OC11COC1
Rotational constants A, B, C (GHz): 3.68051, 1.00591, 0.88866
Dipole moment mu (Debye): 2.14
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1381.3446
Zero-point vibrational energy (Hartree): 0.180535
Internal energy at 0 K (Hartree): -424.186716
Internal energy at 298.15 K (Hartree): -424.177177
Enthalpy at 298.15 K (Hartree): -424.176233
Free energy at 298.15 K (Hartree): -424.221498
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1962.1440869021
Atomization energy at 298.15 K (kcal/mol): -1974.822278738
Atomization enthalpy at 298.15 K (kcal/mol): -1986.6771787661
Atomization free energy at 298.15 K (kcal/mol): -1821.088221319