Molecule SMILES: COC1C(C)C1C(C)O
Rotational constants A, B, C (GHz): 2.30327, 1.1596, 0.92313
Dipole moment mu (Debye): 1.9806
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1400.587
Zero-point vibrational energy (Hartree): 0.202847
Internal energy at 0 K (Hartree): -425.401103
Internal energy at 298.15 K (Hartree): -425.390048
Enthalpy at 298.15 K (Hartree): -425.389104
Free energy at 298.15 K (Hartree): -425.437459
Heat capacity at 298.15 K (cal/mol K): 39.848
Atomization energy at 0 K (kcal/mol): -2096.331238971
Atomization energy at 298.15 K (kcal/mol): -2109.8352326511
Atomization enthalpy at 298.15 K (kcal/mol): -2122.876124689
Atomization free energy at 298.15 K (kcal/mol): -1942.8921107821