Molecule SMILES: CCC1OC(C)OC1C
Rotational constants A, B, C (GHz): 1.92343, 1.49702, 0.97245
Dipole moment mu (Debye): 0.9904
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1337.2202
Zero-point vibrational energy (Hartree): 0.204495
Internal energy at 0 K (Hartree): -425.450784
Internal energy at 298.15 K (Hartree): -425.440741
Enthalpy at 298.15 K (Hartree): -425.439797
Free energy at 298.15 K (Hartree): -425.485884
Heat capacity at 298.15 K (cal/mol K): 37.264
Atomization energy at 0 K (kcal/mol): -2127.5065136001
Atomization energy at 298.15 K (kcal/mol): -2141.645546388
Atomization enthalpy at 298.15 K (kcal/mol): -2154.686438426
Atomization free energy at 298.15 K (kcal/mol): -1973.279234107