Molecule SMILES: CC(O)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.79465, 1.3868, 1.30522
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1059.1632
Zero-point vibrational energy (Hartree): 0.176058
Internal energy at 0 K (Hartree): -386.13565
Internal energy at 298.15 K (Hartree): -386.126876
Enthalpy at 298.15 K (Hartree): -386.125932
Free energy at 298.15 K (Hartree): -386.168949
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1833.9477632561
Atomization energy at 298.15 K (kcal/mol): -1846.216819224
Atomization enthalpy at 298.15 K (kcal/mol): -1857.479350756
Atomization free energy at 298.15 K (kcal/mol): -1701.088420231