Molecule SMILES: CC1COC(C)O1
Rotational constants A, B, C (GHz): 5.25046, 2.0867, 1.65872
Dipole moment mu (Debye): 1.131
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 795.1278
Zero-point vibrational energy (Hartree): 0.14806
Internal energy at 0 K (Hartree): -346.869123
Internal energy at 298.15 K (Hartree): -346.861667
Enthalpy at 298.15 K (Hartree): -346.860723
Free energy at 298.15 K (Hartree): -346.900929
Heat capacity at 298.15 K (cal/mol K): 26.742
Atomization energy at 0 K (kcal/mol): -1570.890342875
Atomization energy at 298.15 K (kcal/mol): -1581.320169964
Atomization enthalpy at 298.15 K (kcal/mol): -1590.80434099
Atomization free energy at 298.15 K (kcal/mol): -1459.59220909