Molecule SMILES: CCC(C)(O)C1COC1
Rotational constants A, B, C (GHz): 3.01422, 1.05612, 0.95297
Dipole moment mu (Debye): 2.1977
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1364.3269
Zero-point vibrational energy (Hartree): 0.20373
Internal energy at 0 K (Hartree): -425.408919
Internal energy at 298.15 K (Hartree): -425.398558
Enthalpy at 298.15 K (Hartree): -425.397614
Free energy at 298.15 K (Hartree): -425.44412
Heat capacity at 298.15 K (cal/mol K): 38.47
Atomization energy at 0 K (kcal/mol): -2101.2358493151
Atomization energy at 298.15 K (kcal/mol): -2115.175334241
Atomization enthalpy at 298.15 K (kcal/mol): -2128.216226279
Atomization free energy at 298.15 K (kcal/mol): -1947.071948231