Molecule SMILES: CC1(CCO1)C
Rotational constants A, B, C (GHz): 5.10608, 3.28695, 2.96998
Dipole moment mu (Debye): 1.636
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 560.0105
Zero-point vibrational energy (Hartree): 0.141947
Internal energy at 0 K (Hartree): -271.626697
Internal energy at 298.15 K (Hartree): -271.619919
Enthalpy at 298.15 K (Hartree): -271.618974
Free energy at 298.15 K (Hartree): -271.656931
Heat capacity at 298.15 K (cal/mol K): 24.691
Atomization energy at 0 K (kcal/mol): -1459.289749752
Atomization energy at 298.15 K (kcal/mol): -1469.256475199
Atomization enthalpy at 298.15 K (kcal/mol): -1478.14765022
Atomization free energy at 298.15 K (kcal/mol): -1356.388313896