Molecule SMILES: COC1(C)CC(C)C1O
Rotational constants A, B, C (GHz): 2.11785, 1.34637, 1.27442
Dipole moment mu (Debye): 2.5194
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1213.8945
Zero-point vibrational energy (Hartree): 0.203415
Internal energy at 0 K (Hartree): -425.414193
Internal energy at 298.15 K (Hartree): -425.403792
Enthalpy at 298.15 K (Hartree): -425.402848
Free energy at 298.15 K (Hartree): -425.448855
Heat capacity at 298.15 K (cal/mol K): 39.228
Atomization energy at 0 K (kcal/mol): -2104.5453317811
Atomization energy at 298.15 K (kcal/mol): -2118.459716347
Atomization enthalpy at 298.15 K (kcal/mol): -2131.500608385
Atomization free energy at 298.15 K (kcal/mol): -1950.0432033461