Molecule SMILES: CC1COC1(C)C
Rotational constants A, B, C (GHz): 3.31117, 2.4551, 2.0606
Dipole moment mu (Debye): 1.7334
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 771.9296
Zero-point vibrational energy (Hartree): 0.169999
Internal energy at 0 K (Hartree): -310.916474
Internal energy at 298.15 K (Hartree): -310.908323
Enthalpy at 298.15 K (Hartree): -310.907379
Free energy at 298.15 K (Hartree): -310.948378
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1736.936754383
Atomization energy at 298.15 K (kcal/mol): -1748.708195714
Atomization enthalpy at 298.15 K (kcal/mol): -1759.37835875
Atomization free energy at 298.15 K (kcal/mol): -1612.58517838