Molecule SMILES: COC(C)C1CC1CO
Rotational constants A, B, C (GHz): 2.49302, 1.01532, 0.80577
Dipole moment mu (Debye): 2.3627
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1513.4253
Zero-point vibrational energy (Hartree): 0.203663
Internal energy at 0 K (Hartree): -425.397181
Internal energy at 298.15 K (Hartree): -425.386298
Enthalpy at 298.15 K (Hartree): -425.385353
Free energy at 298.15 K (Hartree): -425.433872
Heat capacity at 298.15 K (cal/mol K): 39.063
Atomization energy at 0 K (kcal/mol): -2093.8701486731
Atomization energy at 298.15 K (kcal/mol): -2107.4820739011
Atomization enthalpy at 298.15 K (kcal/mol): -2120.52233843
Atomization free energy at 298.15 K (kcal/mol): -1940.641235999