Molecule SMILES: CC1COCC(C)OC1
Rotational constants A, B, C (GHz): 2.82423, 1.21885, 0.91946
Dipole moment mu (Debye): 0.7837
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1354.2588
Zero-point vibrational energy (Hartree): 0.205996
Internal energy at 0 K (Hartree): -425.428513
Internal energy at 298.15 K (Hartree): -425.419033
Enthalpy at 298.15 K (Hartree): -425.418089
Free energy at 298.15 K (Hartree): -425.46256
Heat capacity at 298.15 K (cal/mol K): 36.186
Atomization energy at 0 K (kcal/mol): -2113.5312606611
Atomization energy at 298.15 K (kcal/mol): -2128.0235810161
Atomization enthalpy at 298.15 K (kcal/mol): -2141.064473054
Atomization free energy at 298.15 K (kcal/mol): -1958.643214191