Molecule SMILES: CC1OCCC(C)(C)O1
Rotational constants A, B, C (GHz): 2.38595, 1.40816, 1.13954
Dipole moment mu (Debye): 1.6328
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1224.4835
Zero-point vibrational energy (Hartree): 0.204832
Internal energy at 0 K (Hartree): -425.451659
Internal energy at 298.15 K (Hartree): -425.442128
Enthalpy at 298.15 K (Hartree): -425.441184
Free energy at 298.15 K (Hartree): -425.485072
Heat capacity at 298.15 K (cal/mol K): 37.359
Atomization energy at 0 K (kcal/mol): -2128.0555839751
Atomization energy at 298.15 K (kcal/mol): -2142.5159013711
Atomization enthalpy at 298.15 K (kcal/mol): -2155.556793409
Atomization free energy at 298.15 K (kcal/mol): -1972.769696799