Molecule SMILES: COC1(C)C(C)C1CO
Rotational constants A, B, C (GHz): 1.79277, 1.37295, 1.20049
Dipole moment mu (Debye): 2.9718
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1267.7306
Zero-point vibrational energy (Hartree): 0.203391
Internal energy at 0 K (Hartree): -425.402445
Internal energy at 298.15 K (Hartree): -425.391608
Enthalpy at 298.15 K (Hartree): -425.390664
Free energy at 298.15 K (Hartree): -425.437859
Heat capacity at 298.15 K (cal/mol K): 39.779
Atomization energy at 0 K (kcal/mol): -2097.1733560491
Atomization energy at 298.15 K (kcal/mol): -2110.8141466911
Atomization enthalpy at 298.15 K (kcal/mol): -2123.855038729
Atomization free energy at 298.15 K (kcal/mol): -1943.1431143821