Molecule SMILES: CC1(CCO)OC2CC12
Rotational constants A, B, C (GHz): 3.60124, 0.96876, 0.89399
Dipole moment mu (Debye): 2.1673
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1378.8861
Zero-point vibrational energy (Hartree): 0.180882
Internal energy at 0 K (Hartree): -424.180879
Internal energy at 298.15 K (Hartree): -424.171498
Enthalpy at 298.15 K (Hartree): -424.170554
Free energy at 298.15 K (Hartree): -424.215001
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1958.4813168691
Atomization energy at 298.15 K (kcal/mol): -1971.258655127
Atomization enthalpy at 298.15 K (kcal/mol): -1983.113555155
Atomization free energy at 298.15 K (kcal/mol): -1817.011295346