Molecule SMILES: OC1CC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.3625, 1.34134, 1.24481
Dipole moment mu (Debye): 1.2333
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1068.6287
Zero-point vibrational energy (Hartree): 0.159665
Internal energy at 0 K (Hartree): -422.970931
Internal energy at 298.15 K (Hartree): -422.963023
Enthalpy at 298.15 K (Hartree): -422.962079
Free energy at 298.15 K (Hartree): -423.003327
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1827.0796772511
Atomization energy at 298.15 K (kcal/mol): -1839.0042307781
Atomization enthalpy at 298.15 K (kcal/mol): -1849.673138796
Atomization free energy at 298.15 K (kcal/mol): -1697.8975369661