Molecule SMILES: COC1CC2(C)OC12C
Rotational constants A, B, C (GHz): 2.87518, 1.21477, 0.99104
Dipole moment mu (Debye): 2.5711
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1299.1748
Zero-point vibrational energy (Hartree): 0.179253
Internal energy at 0 K (Hartree): -424.193298
Internal energy at 298.15 K (Hartree): -424.18337
Enthalpy at 298.15 K (Hartree): -424.182426
Free energy at 298.15 K (Hartree): -424.227807
Heat capacity at 298.15 K (cal/mol K): 36.511
Atomization energy at 0 K (kcal/mol): -1966.2743511401
Atomization energy at 298.15 K (kcal/mol): -1978.7084419751
Atomization enthalpy at 298.15 K (kcal/mol): -1990.563342003
Atomization free energy at 298.15 K (kcal/mol): -1825.0471756001